2-Fluoropentane - ≥95% , CAS No.590-87-4

CAS: 590-87-4 Cat. No.: F970805 Formula: C₅H₁₁F Molecular Weight: 90.140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCCC(C)F

IUPAC Name

2-fluoropentane

InChIKey

YHRLGIPTCSGMRF-UHFFFAOYSA-N

INCHI

1S/C5H11F/c1-3-4-5(2)6/h5H,3-4H2,1-2H3

Molecular Weight

90.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organofluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organofluorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organofluorides
• Alternative Parents: Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.
• 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

• Molecular Weight: 90.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 90.0845 Da
• Monoisotopic Mass: 90.0845 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 27.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

Not applicable for immunoassays. No WB/IHC/IF/FC protocols apply to this small-molecule solvent/substrate.

For chemical use, see Reaction Conditions and Application notes:

• Handle under fume hood with standard PPE.
• For analytical calibration, prepare gravimetric stock solutions in a compatible volatile diluent (e.g., isooctane or hexane), dispense into crimp-sealed vials to minimize evaporative loss, and verify by GC.
• Dry over 3Å molecular sieves if water-sensitive chemistry is planned (general guidance).

Biological Roles

This product is a small organofluoride solvent/substrate and is not intended for biological assays.

• General context (literature)

  • Simple alkyl fluorides have no known physiological roles and are generally considered chemically inert under mild biological conditions.
  • The strong C–F bond resists metabolic substitution; however, no claims are made regarding biodegradability, bioaccumulation, or toxicity—consult the SDS and primary literature for EHS assessments.

• Research Use Note

  • For research use only (as specified). Not for human or veterinary use, diagnostic procedures, or food/cosmetic applications.

Buffer Applications

Not typically applicable. 2-Fluoropentane is a non-aqueous, non-polar organic liquid and is not used to formulate aqueous buffers. For experimental planning with this compound, refer instead to the Solvent Selection, Reaction & Applications, and Synthetic Utility sections.

Green Alternatives

• Context

  • 2-Fluoropentane is a volatile, petroleum-derived hydrocarbon-like solvent/substrate. While it can be inert and efficient in certain transformations, greener choices may reduce environmental footprint when its unique properties are not essential.

• Potential alternatives (literature/general)

  • 2-Methyltetrahydrofuran (2-MeTHF): Biomass-derived, recyclable ether with broader solvation; more coordinating and peroxidizable—tradeoffs apply.
  • Cyclopentyl methyl ether (CPME): Hydrophobic, low water affinity, relatively stable; still an ether with peroxide risk management.
  • Heptane or isododecane: Higher-boiling, non-polar alkanes reduce VOC emissions from rapid evaporation but may complicate removal.
  • Supercritical CO2 (scCO2): Where feasible, an alternative medium for certain extractions and reactions but requires specialized equipment.

• Comparison snapshot (general)

  • Volatility: 2-fluoropentane > 2-MeTHF ≈ CPME > heptane (higher volatility increases VOC losses).
  • Coordinating ability: CPME/2-MeTHF > 2-fluoropentane ≈ heptane.
  • Renewability: 2-MeTHF (renewable sources) > CPME (petro) ≈ 2-fluoropentane (petro).

Selection guidance

• If non-coordination is critical, consider heptane/isoalkanes; if greener and moderately coordinating is acceptable, 2-MeTHF/CPME are strong candidates.
• Always balance EHS profile, recyclability, process mass intensity, and reaction selectivity.

Pharmaceutical Uses

This product is not presented as a pharmaceutical excipient or active and has no pharmacopeial status provided.

• General context (literature/general)
  • Volatile non-polar organics are occasionally employed at process scale as reaction media or isolation solvents; however, 2-fluoropentane is not a common choice in GMP settings.
  • If considering use in a regulated process, comprehensive impurity profiles, residual solvent limits, and extractables/leachables assessments would be required.

No therapeutic or clinical claims are made; for research use only.

Physical Properties

• Item-specific (from Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general properties (for contextual planning; not product specifications)

  • Physical state: Typically a colorless, volatile liquid (literature, typical for low-MW alkyl fluorides)
  • Odor: Hydrocarbon-like (literature, general)
  • Molecular formula / MW: C5H11F / 106.14 g/mol (literature)
  • Polarity: Very low; weakly polar C–F bond but overall hydrocarbon-like behavior (literature)
  • Expected solubility: Immiscible with water; miscible with nonpolar and many moderately polar organic solvents (e.g., pentane, hexane, toluene, ether; literature, general)
  • Volatility: High; low to moderate boiling point typical of C5 derivatives (literature, general)

• Notes

  • Do not treat the above as item specifications. For precise BP, density, refractive index, and GC purity for this lot, consult the CoA/Spec Sheet.
  • Secondary alkyl fluorides generally show higher boiling points than the corresponding alkanes due to increased dipole and polarizability (literature trend).

Quality and Grades

• Item-specific status (from Product Data)

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• Guidance for interpreting grade (general)

  • Research grade: Typically suitable for synthetic work, method development, and reference testing. For trace-level analyses (e.g., GC headspace standards), users may require GC-assayed purity and low non-volatile residue; verify via CoA.
  • Chromatography/UV grades: If needed for detector-critical applications, select grades with low UV absorbance and defined residue specs. Not specified for this item.

• Stabilizers and additives

  • No stabilizer information provided. Many low-mass alkyl fluorides are shipped without stabilizers; if your application is moisture- or acid-sensitive, confirm inhibitor-free status on the CoA.

• Lot-specific documentation

  • For this SKU (F970805), confirm: assay method and purity, water content, GC profile, residual solvents, and any stabilizers or metals. If absent here, these are Not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

• As a substrate/model (literature/general)

  • Secondary alkyl fluorides are notably inert toward SN1/SN2 under neutral conditions due to strong C–F bonds and poor leaving group ability. This makes 2-fluoropentane a useful model in studies of C–F activation, defluorinative functionalization, and hydrodefluorination.
  • C–F activation: Nickel, cobalt, iron, and photoredox catalysts have been reported to induce radical or organometallic activation of secondary C–F bonds, enabling cross-coupling or defluorinative alkylation with alkenes (literature).
  • Lewis acid promoted ionization: Very strong Lewis or Brønsted superacids can generate carbocationic intermediates from secondary alkyl fluorides, allowing rearrangement or substitution (specialized conditions).

• As a solvent/diluent (general)

  • Inert, non-coordinating medium for radical chain processes or metal-catalyzed reactions where ethers or donor solvents are deleterious. Thermal stability and volatility facilitate workup by evaporation.

• Analytical uses (general)

  • Can serve as a volatile organofluoride calibrant or response factor standard in GC/FID or GC/MS method development, with appropriate purity and documentation.

Practical tips (general)

• Drying: Pass through basic alumina or treat with molecular sieves if water-sensitive chemistry is planned.
• Avoid strong bases/nucleophiles if preservation of C–F is required; conversely, for defluorinative transformations, combine with the appropriate catalyst/photoredox system.
• Monitor by GC due to volatility; use sealed vials and crimp caps to minimize loss.

Reaction Conditions

The following are literature/general guidelines for secondary alkyl fluoride chemistry and solvent use; they are not product specifications.

• Preservation of C–F bond

  • Choose non-nucleophilic, non-basic media; maintain neutral conditions.
  • Temperatures: Often ambient to moderate; avoid strong Lewis acids/bases if retention is needed.

• C–F activation strategies (examples from literature)

  • Nickel catalysis: Ni(II)/ligand systems with reductants (e.g., Zn) can promote defluorinative cross-coupling or alkylation of alkenes from secondary alkyl fluorides, typically 25–80 °C in non-coordinating solvents.
  • Photoredox/radical: Visible-light photocatalysts with H-atom donors or silyl reagents to achieve hydrodefluorination or radical additions; room temperature to mild heating.
  • Superacidic ionization: HF/SbF5 or TfOH/strong Lewis acids to generate carbocations for rearrangement/substitution; sub-ambient to ambient temperatures due to high reactivity.

• Using 2-fluoropentane as solvent

  • Typical loadings: 5–20 volumes relative to substrate; ensure efficient stirring due to low polarity.
  • Workup: Quench as appropriate; remove by rotary evaporation under reduced pressure; capture vapors with cold traps due to volatility.

Always optimize on small scale and consult primary literature for specific catalysts, ligands, and conditions.

Safety and Handling

• Item-specific hazard fields (from Product Data)

  • Signal word: Not specified for this item; refer to SDS.
  • H-statements / GHS classification / pictograms: Not specified for this item; refer to SDS.

• General safety profile (literature/good laboratory practice; not a substitute for SDS)

  • Likely hazards: Flammable liquid and vapor; can form irritating vapors. Avoid inhalation, ingestion, and skin/eye contact.
  • PPE: Use chemical-resistant gloves (e.g., nitrile), lab coat, splash goggles; handle in a fume hood. Consider a flammable-rated refrigerator if cold storage is required.
  • Engineering controls: Work under local exhaust; keep away from ignition sources, hot surfaces, and static discharge. Use grounded equipment for transfers.
  • Incompatibilities: Strong oxidizers; very strong Lewis/Brønsted acids or superbases may induce undesired reactions (e.g., carbocation or radical pathways). Avoid alkali metals and powerful reducing agents.
  • First aid (overview): Move exposed persons to fresh air after inhalation; rinse skin with soap/water after contact; flush eyes with water for ≥15 min; seek medical attention if symptoms persist. Ingestion: rinse mouth; do not induce vomiting; obtain medical help.

• Fire response: Use dry chemical, CO2, or alcohol-resistant foam. Cool containers with water spray in fire conditions.

Always consult the product SDS for authoritative hazard classification, exposure limits, and response procedures.

Solvent Selection

2-Fluoropentane behaves as a non-polar to weakly polar, low-nucleophilicity organic medium.

• Polarity and miscibility (literature/general)

  • Polarity class: Non-polar hydrocarbon-like; weak dipole from C–F.
  • Miscibility: Immiscible with water; miscible with common nonpolar/weakly polar organics (pentane, hexane, toluene, CPME, MTBE, diethyl ether).
  • Dielectric behavior: Expected to be low (comparable to pentane/hexane range; literature trend), limiting solvation of ionic reagents.

• When to choose 2-fluoropentane

  • As a hydrocarbon-like, low-reactivity diluent where ether coordination or proticity is undesirable.
  • As a matrix/medium for studies of C–F activation, hydrodefluorination, or defluorinative coupling—minimizing background solvolysis.
  • For GC method development as a volatile alkyl fluoride analyte or standard (with appropriate purity and documentation).

• Alternatives and comparison (general)

  • Pentane/hexane: Similar solvency with lower dipole; often cheaper and more available.
  • 2-MeTHF/CPME: Greener ethers with broader solvation power; however, they are more coordinating and may alter reactivity.
  • Toluene: Higher boiling, aromatic; better for elevated-temperature reactions but greater aromaticity may influence selectivity.

Selection tip: For ionic chemistry, consider more polar media; for radical or organometallic transformations where donor solvents are detrimental, a non-polar medium like 2-fluoropentane can be advantageous.

Storage and Reconstitution

• Item-specific (from Product Data)

  • Storage conditions: Room temperature
  • Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/good practice)

  • Store tightly sealed under ambient conditions away from heat, sparks, and open flame. Use flammable-liquid cabinets for bulk storage.
  • Minimize headspace and employ PTFE-lined caps to reduce permeation/evaporation.
  • If moisture-sensitive applications are planned, keep over activated molecular sieves (3Å or 4Å) in a sealed container.
  • Do not freeze/thaw cycle considerations are typically irrelevant for low-melting liquids; avoid prolonged storage in plasticware that may permeate VOCs.

• Reconstitution

  • Not applicable; supplied neat. If preparing solutions, use dry, oxygen-free solvents as needed and document concentrations gravimetrically.

Refer to the CoA/SDS for container type, exact shelf-life, and any stabilizer information specific to this lot.

Structure and Identity

A small, volatile secondary alkyl fluoride useful as a non-polar, low-nucleophilicity organic medium and as a reference substrate for C–F activation studies.

• Item-specific (from Product Data)

  • Product name: 2-Fluoropentane
  • CAS: 590-87-4
  • PubChem CID: 13299938
  • InChIKey: 437592 (as provided; appears incomplete/not standard — refer to CoA/Spec Sheet)
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/computed identifiers (general reference; not item-specific specifications)

  • Molecular formula: C5H11F (literature)
  • Molecular weight: 106.14 g/mol (literature)
  • Representative SMILES: CC(F)CCC (literature depiction of CH3–CH(F)–CH2–CH2–CH3)

• Structural features (general)

  • Functional groups: secondary alkyl fluoride (C(sp3)–F), saturated hydrocarbon backbone
  • Stereochemistry: The carbon bearing F is stereogenic; commercial material may be racemic unless otherwise stated (no enantiomeric info provided for this item).
  • 2D description: A linear pentyl chain with fluorine substituent at C2; one chiral center adjacent to a methyl group and a propyl chain.

Synthetic Utility

• Functional handle (literature/general)

  • Secondary C(sp3)–F bond provides a robust leaving group surrogate that resists substitution under standard conditions, enabling selective survival through multi-step sequences where other halides would react.
  • Under tailored conditions, the C–F bond can be transformed through:
    • Defluorinative alkylation or cross-coupling via radical or nickel-catalyzed activation.
    • Hydrodefluorination (HDF) to the corresponding hydrocarbon using metal hydrides or catalytic systems.
    • Carbocation pathways in superacidic media, effecting rearrangement/substitution.

• Solvent role

  • As a non-coordinating, low-polarity medium, it can modulate reactivity in radical and organometallic chemistry relative to ethers or aromatics.

• Analytical/synthetic reference

  • Useful as a GC calibrant or as a stability/permeation probe in materials studies focused on small fluorinated organics.

• Retrosynthetic perspective

  • Incorporation of a secondary fluoride at C2 provides an opportunity for late-stage defluorinative diversification or for site-selective activation compared with less controllable bromide/chloride chemistry.

Target Specificity

Not applicable. This SKU is a small organic molecule (not an antibody, protein, or targeted biological reagent). No target, epitope, species reactivity, clone, or isotype information applies.

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 590-87-4, the molecular formula is C5H11F, and the molecular weight is 90.140 g/mol. InChIKey YHRLGIPTCSGMRF-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.