Titanium(IV) sulfide - ≥99.5% metals basis , CAS No.12039-13-3

CAS: 12039-13-3 Cat. No.: T302605 Formula: S₂Ti Molecular Weight: 112 EC Number: 234-883-0 PubChem CID: 61544

GRADE & PURITY ≥99.5% metals basis

Synonyms

EINECS 234-883-0 | Titanium(IV) sulfide (99.8%-Ti) | AKOS015915932 | Q4445889 | TITANIUM DISULFIDE | Titanium disulfide, Crystal, 99.995% | UN3174 | Titanium(IV) sulfide, powder, -200 mesh, 99.9% | Titansulfid | bis(sulfanylidene)titanium | Titanium( cent

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyms

EINECS 234-883-0 | Titanium(IV) sulfide (99.8%-Ti) | AKOS015915932 | Q4445889 | TITANIUM DISULFIDE | Titanium disulfide, Crystal, 99.995% | UN3174 | Titanium(IV) sulfide, powder, -200 mesh, 99.9% | Titansulfid | bis(sulfanylidene)titanium | Titanium( cent

Specifications & Purity

≥99.5% metals basis

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Purity

≥99.5% metals basis

Names and Identifiers

Pubchem Sid

504753788

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753788

Canonical Smiles

S=[Ti]=S

IUPAC Name

bis(sulfanylidene)titanium

InChIKey

CFJRPNFOLVDFMJ-UHFFFAOYSA-N

INCHI

1S/2S.Ti

Isomeric SMILES

S=[Ti]=S

PubChem CID

61544

UN Number

3174

Packing Group

III

Molecular Weight

112

Taxonomic Classification

Taxonomy Tree

• Kingdom Inorganic compounds
  • Superclass Mixed metal/non-metal compounds
    • Class Transition metal organides
      • Subclass Transition metal sulfides

• Kingdom: Inorganic compounds
• Superclass: Mixed metal/non-metal compounds
• Class: Transition metal organides
• Subclass: Transition metal sulfides
• Intermediate Tree Nodes: Not available
• Direct Parent: Transition metal sulfides
• Alternative Parents: Inorganic sulfides Inorganic salts
• Molecular Framework: Not available
• Substituents: Transition metal sulfide - Inorganic sulfide - Inorganic salt
• Description: This compound belongs to the class of inorganic compounds known as transition metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: insoluble in water and moderately acid soluble.
• Sensitivity: Moisture sensitive
• Molecular Weight: 112.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.892 Da
• Monoisotopic Mass: 111.892 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 3
• Formal Charge: 0
• Complexity: 18.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

Application Protocols

No biological assay protocols (e.g., WB, IHC, IF, FC) are applicable to this inorganic material.

General materials processing examples (literature; not item-specific)

• Electrode slurry preparation: Disperse TiS2 with conductive carbon and binder (e.g., PVDF in NMP or CMC/SBR in water) under argon; ball-mill or planetary mix to target viscosity; cast on Al foil; dry under vacuum at 80–120 °C; punch electrodes in an inert environment.
• Catalytic ink: Sonicate TiS2 with catalyst nanoparticles in isopropanol/water + Nafion; drop-cast on carbon paper; dry at ambient; anneal under inert gas if needed.

These examples are illustrative only. Optimize parameters (solids loading, binder ratio, milling time) for your equipment and performance targets.

Biological Roles

• No known natural biological role is established for titanium(IV) sulfide. It is an inorganic solid-state material employed in materials research and catalysis.
• Nanoparticulate or exfoliated forms of TMDs can interact with biological systems in vitro; reported outcomes vary with particle size, surface chemistry, and dose (literature). Such studies are exploratory and not indicative of clinical utility.
• Environmental and toxicological considerations (general, literature)
  • As with many metal sulfide particulates, minimize inhalation and environmental release. Acidification can generate H2S, a toxic gas.

All uses are for research only. For biocompatibility or toxicology assessments, consult primary literature and conduct application-specific testing.

Buffer Applications

Titanium(IV) sulfide is not a buffering reagent and does not form conventional aqueous buffer systems. It is insoluble in water and is not used to control pH.

• If dispersion in aqueous media is required for materials processing, employ surfactants or polymers to stabilize suspensions; this is a colloidal formulation task rather than buffer preparation.

Green Alternatives

For TiS2 as a functional material, “green alternatives” focus on greener processing and application routes rather than replacing the compound outright.

• Greener dispersion/processing (literature)
  • Replace NMP/DMF with water/alcohol systems using benign surfactants or water-compatible binders (e.g., CMC/SBR for electrode slurries) to reduce solvent hazard and energy for drying.
  • Employ solvent recycling and closed-loop drying for polar aprotic solvents when necessary.
• Material substitutions (application-dependent)
  • For solid lubrication: MoS2 or WS2 may offer comparable or superior lubricity in certain environments, but each has different EHS and performance tradeoffs.
  • For HER catalysis: Non-noble catalysts like MoS2 (edge-activated) or Ni–Mo sulfides may provide higher intrinsic activity; TiS2 can serve as conductive support.

Comparison snapshot (literature)

• TiS2: High intercalation capability; conductive; oxidizes at elevated T; generally less studied industrially than MoS2.
• MoS2: Mature supply chain; excellent lubricity and HER activity (edge sites); lower conductivity than TiS2.
• WS2: High thermal stability; excellent lubricity; heavier and costlier.

Tradeoffs: Moving to water-based binders may require surface treatments to maintain dispersion stability and electrode integrity. Validate electrochemical performance after process changes.

Pharmaceutical Uses

This product is not an excipient and has no recognized role in pharmaceutical formulations. It is supplied strictly for research and materials science applications.

• No pharmacopeial monograph is associated with titanium(IV) sulfide (literature).
• If handled in a pharmaceutical R&D setting (e.g., as a catalyst support in process development), ensure segregation from GMP workflows and comply with appropriate containment and particulate controls.

Physical Properties

Item-specific values are not provided in the product data. Do not treat the following as specifications for this catalog item.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet. (Literature: dark gray to black microcrystalline solid)
• Phase: Inorganic solid, layered crystalline (literature)
• Melting/decomposition: Literature reports thermal stability to high temperature; oxidizes in air at elevated T to TiO2/SOx; incongruent melting and sulfur loss may occur. Exact MP not uniformly reported.
• Density: Literature values for TiS2 are typically in the ~3–4 g/cm³ range depending on stoichiometry and porosity; consult primary sources for exact crystallographic density.
• Solubility: Insoluble in water and most common organic solvents (literature). Dispersible as particles/flakes in high-boiling polar aprotic media (e.g., NMP, DMF) with sonication/surfactants.
• Electrical/thermal: Layered TMD with relatively high in-plane electronic conductivity compared with many sulfides (literature); anisotropic thermal transport.
• Optical: Opaque solid; small band gap/semimetallic character reported depending on defect level (literature).

Where precise values (e.g., density, band gap, thermal expansion) are required for design or modeling, consult primary literature for TiS2 or the item’s CoA/Spec Sheet.

Quality & Grades

• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• What grade means for inorganic materials (general guidance)
  • For materials like TiS2, supplier grading commonly addresses phase purity (single-phase vs. multiphase), stoichiometry (S/Ti ratio), particle size distribution, surface area, and levels of metallic/oxide impurities (e.g., TiO2, free S, residual metals).
  • Application-driven grades may include: battery grade (low metallic/oxide contaminants, controlled particle morphology), electronic/2D grade (large crystallites/flakes, minimal defects), or catalyst grade (high surface area, defect-rich surfaces).
• How to evaluate quality for your application (general)
  • XRD: Confirms CdI2-type TiS2 phase and detects TiS, TiS3, TiO2, or elemental S.
  • XPS/EDS: Surface composition and oxidation state (Ti4+ vs Ti3+), S/Ti ratio, surface oxide content.
  • ICP-OES/MS: Trace metal impurities (Na, K, Fe, Ni, etc.).
  • TGA/DSC: Thermal stability; quantifies surface-adsorbed moisture/oxidized sulfur species.
  • BET/PSD: Surface area and particle size distribution relevant to catalysis and electrochemistry.

Request the CoA/Spec Sheet for this specific lot to obtain definitive purity, phase analysis, and morphology data.

Reaction & Applications

Titanium(IV) sulfide (TiS2) is valued in materials science and solid-state chemistry due to its layered structure and intercalation chemistry.

• Electrochemical and energy storage (literature)
  • Classic Li-intercalation cathode: TiS2 readily intercalates Li+ with low diffusion barriers, historically one of the first commercial Li-ion cathodes. Useful for studying intercalation kinetics and solid-state diffusion.
  • Hosts for Na+, Mg2+, and organic cations in exploratory intercalation studies.
• Catalysis and surface chemistry (literature)
  • Reported activity as a support or direct catalyst in hydrodesulfurization model reactions and hydrogen evolution when defect-engineered; activity depends on stoichiometry, defects, and edge density.
• Solid-state synthesis and transformations
  • Precursor for ternary sulfides (e.g., LiTiS2, TiS3) via intercalation or sulfurization reactions.
  • Oxidation to TiO2 under controlled conditions can yield TiO2/S heterostructures with distinct catalytic/photonic properties.
• Tribology and coatings
  • Layered structure affords low-shear planes; TiS2 can function as a solid lubricant additive similarly to MoS2/WS2 under certain environments.
• Practical tips (general)
  • Maintain inert atmosphere during high-temperature processing to prevent oxidation and sulfur loss.
  • For intercalation with organolithium reagents (e.g., n-BuLi), use dry, oxygen-free solvents and low temperatures to control kinetics; thoroughly quench and handle residues cautiously.

All applications described are for research use only and should be validated for the specific morphology and purity of the supplied material.

Reaction Conditions

General literature conditions relevant to TiS2. These are not item-specific specifications.

• Solid-state synthesis of TiS2
  • Direct combination: Ti metal + S at 400–700 °C under sealed vacuum/argon; staged heating to avoid sulfur volatilization; dwell times 12–48 h with intermediate grinding.
  • Alternative: Sulfurization of TiO2/Ti at 500–900 °C under H2S/CS2/S vapor (stringent gas handling required).
• Intercalation reactions
  • Chemical lithiation: n-BuLi in hexanes/THF at 0–25 °C under inert atmosphere; time from minutes to hours depending on target AxTiS2 stoichiometry; careful quench and waste segregation due to pyrophoric residues.
  • Electrochemical intercalation: Non-aqueous electrolytes (e.g., LiPF6 in EC/DEC); potentials typically near 2–3 V vs Li/Li+ for initial Li uptake; cycle protocols tailored to diffusion kinetics.
• Oxidation/conversion
  • Air/oxygen calcination at 300–600 °C can convert TiS2 to TiO2 with SOx evolution; use scrubbers/ventilation. Lower temperatures yield surface-oxidized TiS2 useful for heterostructures.
• Exfoliation/dispersion
  • Ultrasonication in NMP/DMF at ambient to 60 °C for 0.5–6 h yields few-layer flakes; centrifugation to select fraction. Surfactant-assisted aqueous exfoliation is a greener option.

Notes

• Monitor phase purity by XRD after any thermal treatment.
• Control sulfur partial pressure to maintain stoichiometry and minimize formation of TiS or TiO2.

Safety & Handling

• GHS/SDS
  • Signal word: Not specified for this item; refer to SDS.
  • Hazard statements, pictograms, classification: Not specified for this item; refer to SDS.
• General hazards for metal sulfides (literature/precautionary)
  • Dust may be mechanically irritating; inhalation of fine particles should be avoided. Many metal sulfides can release toxic H2S upon contact with strong acids.
  • Oxidation at elevated temperature can generate SOx gases; handle hot material under appropriate ventilation/inert atmosphere.
• Storage conditions (item-specific)
  • Store at room temperature, under argon, desiccated (as provided in Product Data).
  • Keep container tightly closed; protect from moisture and air to limit surface oxidation or hydrolysis.
• Incompatibilities (literature guidance)
  • Strong acids (risk of H2S evolution), strong oxidizers (risk of exothermic oxidation), halogens, and moist air at elevated temperatures.
• PPE and handling
  • Wear lab coat, safety glasses, and suitable gloves (e.g., nitrile). Use a fume hood for weighing/transfer to minimize dust exposure.
  • Avoid generating dust; use antistatic measures when handling dry powders.
• First-aid overview (general)
  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: Rinse with water for several minutes; remove contaminated clothing; seek medical advice if irritation continues.
  • Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel; seek medical attention.

Always consult the product’s SDS for authoritative, item-specific safety information.

Solvent Selection

This product is a solid inorganic layered material; solvent selection pertains to dispersing, processing, or intercalation rather than dissolution.

• Polarity/miscibility considerations (general)
  • TiS2 is insoluble in water and most organic solvents (literature). For dispersions or exfoliation, high-boiling polar aprotic solvents can wet the surface effectively.
• Common dispersion media (literature examples)
  • N-Methyl-2-pyrrolidone (NMP), N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO): Enable stable dispersions with sonication; consider toxicity and drying burden.
  • Isopropanol, ethanol, or water with surfactants (e.g., SDS, Triton X-100): Lower-toxicity media for inks/slurries; may require surface modification for stability.
  • Hydrocarbon ethers (e.g., CPME, 2-MeTHF) generally provide poor wetting without additives.
• When to choose what
  • Battery slurries: NMP/PVDF systems are common due to binder compatibility; water-based binders (e.g., CMC/SBR) are greener alternatives if surface chemistry permits.
  • Catalytic supports/inks: Alcohol–water mixtures with polymeric binders can provide processability and fast drying.

Note: These are general literature practices for TMD dispersions and not item-specific recommendations. Validate solvent compatibility with your process and EHS requirements.

Storage & Reconstitution

• Storage (item-specific)
  • Store at room temperature, under argon, desiccated (Product Data). Keep tightly sealed to minimize oxidation and moisture uptake.
  • Shipped via FedEx DG Service.
• Handling
  • Open and transfer in an inert atmosphere if possible (glovebox or dry nitrogen/argon purge). Reseal promptly after use.
• Reconstitution/dispersion (general guidance; not item-specific)
  • For solvent dispersions: Add measured mass to dry NMP, DMF, DMSO, or alcohol/water with surfactant. Sonicate (e.g., 30–120 min) with temperature control to avoid overheating. Optional centrifugation to remove large agglomerates.
  • For aqueous systems: Use surfactants or polymers (e.g., SDS, PVP, CMC) to stabilize; adjust pH cautiously and avoid strong acids to prevent H2S evolution.
• Shelf life
  • Not specified for this item; refer to CoA/Spec Sheet. Periodic XRD/XPS checks are recommended for long-term studies to assess surface oxidation.

Research use only. Consult the SDS for detailed handling and emergency information.

Structure & Identity

Titanium(IV) sulfide is a layered transition-metal dichalcogenide (TMD), commonly formulated as TiS2, featuring edge-sharing TiS6 octahedra arranged in a CdI2-type structure.

• Item-specific identifiers
  • SKU: T302605
  • Product Name: Titanium(IV) sulfide
  • CAS: 12039-13-3
  • PubChem CID: 61544
  • InChIKey (as provided): 42815
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Composition
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet. (Literature: TiS2)
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet. (Literature: ~112.0 g/mol for TiS2)
• Structural features (literature)
  • Crystal system: Layered hexagonal (CdI2-type), space group P-3m1; each Ti(IV) is octahedrally coordinated by six S2– ligands forming S–Ti–S sandwich layers.
  • Bonding/valence: Formal Ti4+ with two S2– anions; electronic structure characteristic of metallic to semimetallic TMDs depending on stoichiometry/defects.
  • 2D structural description: Stacked S–Ti–S trilayers with van der Waals gaps allowing guest-ion intercalation (e.g., Li+, Na+). No stereogenic centers; extended inorganic lattice.

Note: All structure descriptions beyond identifiers are general literature information for TiS2 and not item-specific specifications.

Synthetic Utility

• Intercalation chemistry platform (literature)
  • TiS2 serves as a robust host lattice for electrochemical and chemical intercalation of alkali/alkaline-earth metals and organic cations, enabling synthesis of AxTiS2 phases (A = Li, Na, etc.) with tunable stoichiometry.
• Precursor/transformation chemistry
  • Sulfurization/selenization routes: TiS2 can be transformed to mixed chalcogenides (e.g., TiS2−xSe x) under chalcogen vapor at elevated temperature to tailor properties.
  • Controlled oxidation affords TiO2/TiS2 composites or fully converts to TiO2 with concomitant SOx release (appropriate controls required).
• Catalysis and supports
  • Conductive layered lattice provides a platform for anchoring nanoparticles (e.g., Ni, Co, Mo sulfides) for electrocatalysis or hydrogenation studies.
• Tribology additives
  • Lamellar morphology allows use as a solid lubricant component in composite materials.

Practical considerations

• Maintain inert conditions during high-T synthesis to avoid sulfur loss and phase impurity formation (TiS, TiO2).
• Particle size/morphology control via milling, vapor transport growth, or solvothermal routes critically impacts application performance.

Target Specificity

Not applicable. Titanium(IV) sulfide is an inorganic material, not a biological targeting reagent (e.g., antibody, ligand, probe). No target, epitope, or species specificity pertains to this product.

Frequently Asked Questions

What does the trace-metals specification mean?

This product is specified at ≥99.5% on a trace-metals basis. That figure describes metallic impurity content rather than overall chemical assay, so it is the relevant specification for ICP-MS, semiconductor and battery applications. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 12039-13-3, the molecular formula is S2Ti, and the molecular weight is 112 g/mol. InChIKey CFJRPNFOLVDFMJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.