This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
External Descriptors
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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.
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Application Protocols
No immunoassay or bioassay application protocols (WB, IHC, IF, FC, ELISA) are applicable to this small-molecule salt. For chemical/materials applications, see the Reaction & Applications and Reaction Conditions sections for general procedural guidance. Any assay-specific protocols should be developed and validated in-house for your intended research use.
Biological Roles
No biological or clinical uses are claimed for this product. The following is general background to inform laboratory research; it is not a statement of suitability for biological applications.
Calcium (Ca2+): A ubiquitous signaling and structural ion in biology, central to muscle contraction, neurotransmission, and mineralized tissues. In lab systems, free Ca2+ activity is tightly regulated; complexation with carboxylates (including phthalates) can alter apparent Ca2+ availability (literature).
Phthalate anions: Phthalic acid derivatives are aromatic dicarboxylates. Certain dialkyl phthalates are widely studied as plasticizers and environmental contaminants; inorganic phthalate salts (e.g., calcium phthalate) are less volatile and primarily relevant as geochemical/coordination chemistry species. Binding to proteins/enzymes is generally weak and nonspecific compared to tailored ligands (literature).
Complexation/chelation: Carboxylate groups bind divalent cations; in buffered aqueous systems, calcium phthalate equilibria may influence precipitation (e.g., with carbonate/phosphate) and chelation balance.
Biodegradation: Aromatic dicarboxylates can undergo microbial degradation via dioxygenase pathways after activation steps; rates depend on substitution and environmental conditions (literature). The calcium counterion can affect dispersion but does not itself confer biodegradability.
For biological experiments, ensure the counterion and phthalate do not confound Ca2+-sensitive assays. If a defined free Ca2+ concentration is required, consider using chelator-buffered calcium standards and avoid sparingly soluble calcium salts.
Buffer Applications
Calcium phthalate hydrate is not a standard buffering reagent. Classical phthalate buffers use potassium hydrogen phthalate (KHP) paired with HCl/NaOH to achieve pH ~3–6. Calcium phthalate’s low solubility and the presence of Ca2+ make it unsuitable for precise buffer preparation.
When to avoid:
Titrimetric standards (e.g., pH 4.01) where KHP is the accepted primary standard.
Systems sensitive to Ca2+ precipitation (phosphate- or carbonate-containing media).
When it may be relevant (general):
Studies of Ca2+–carboxylate complexation or precipitation equilibria where controlled, low-level dissolution of a calcium carboxylate is desired.
For reproducible buffer systems in the pH 3–6 range, use KHP, citrate, acetate, or phosphate buffers as appropriate. If you must work with phthalate species, dissolve the free acid (phthalic acid) or KHP, not the calcium salt.
Green Alternatives
Selection depends on the role you need from calcium phthalate hydrate. Consider these greener or lower-risk substitutes (general guidance):
If you need a buffering agent around pH 4–6: use potassium hydrogen phthalate (KHP) (established primary standard) or, greener still, non-phthalate buffers like citrate or acetate, which are biodegradable and widely accepted in green chemistry.
If you need a calcium source: choose CaCl2 or Ca(OAc)2 (calcium acetate) which are highly water-soluble, inexpensive, and simplify waste streams.
If you need an aromatic dicarboxylate linker for Ca-MOFs: consider terephthalate (BDC) or isophthalate salts; terephthalate-based linkers often have broader literature precedent and commercially available greener solvent systems (e.g., water/ethanol).
Comparison snapshot (literature/general):
Calcium phthalate hydrate vs calcium acetate:
Solubility in water: low vs high (easier handling for acetate).
Organic content: aromatic vs aliphatic; acetate degrades more readily.
Waste: phthalate scrutiny in environmental contexts vs benign acetate.
Calcium phthalate hydrate vs potassium hydrogen phthalate (KHP):
Buffer utility: poor vs excellent near pH 4.0–4.5.
Calcium content: present vs none; use KHP when Ca2+ is undesirable.
Trade-offs:
Phthalate ligands uniquely direct certain Ca–organic architectures; substitutions may change framework topology and properties. If environmental stewardship is paramount, validate whether terephthalate or citrate linkers can achieve target performance before defaulting to phthalate.
Pharmaceutical Uses
No pharmaceutical, clinical, or therapeutic uses are claimed for this product. The following remarks are general formulation context and do not imply suitability.
Excipient status: Calcium phthalate hydrate is not a common pharmacopeial excipient. By contrast, calcium salts like calcium chloride and calcium carbonate are widely used excipients and nutrients.
Regulatory considerations: Aromatic phthalate chemistry is scrutinized in regulatory frameworks due to concerns associated with some dialkyl phthalate plasticizers. Although inorganic phthalate salts differ substantially from plasticizers, formulators generally favor alternative anions (e.g., acetate, gluconate, lactate, phosphate, carbonate) for calcium delivery.
Role in manufacturing (theoretical): Could serve as a low-solubility calcium source in materials processing research or as a model compound in extractables/leachables or sorption studies related to phthalate chemistries.
If a calcium excipient is required, select pharmacopeia-listed alternatives (e.g., calcium gluconate, lactate, or carbonate) with established safety and functionality profiles. This product is provided strictly for research use only, as stated in the Product Data.
Physical Properties
Item-specific numerical specifications (melting point, density, solubility limits, water content, UV cutoff, metal traces) are not provided in the Product Data and must be confirmed on the CoA/Spec Sheet for this lot.
General/literature characterization (for context; not product specifications):
Physical state: Typically a white to off-white crystalline or powdery inorganic–organic salt hydrate.
Thermal behavior: Many alkaline-earth phthalates decompose on heating rather than exhibiting a sharp melt; stepwise loss of water of crystallization precedes carboxylate decomposition (literature TGA/DSC trends). Specific onset temperatures vary with hydration state and crystallinity.
Solubility: Calcium phthalate hydrates are commonly sparingly soluble in neutral water; solubility increases under acidic conditions (protonation to phthalic acid) and decreases in strong basic media due to limited lattice dissociation for Ca2+ (literature). Solubility in most nonpolar organic solvents is negligible; limited suspension possible in polar aprotics unless complexing agents are present.
Hygroscopicity: Hydrated salt; tends to equilibrate with ambient humidity but is not strongly deliquescent (literature). Avoid unnecessary drying/heating to preserve the stated hydration state.
Partitioning: Not applicable (ionic solid; logP not meaningful).
pKa (parent acid): Phthalic acid has pKa1 ~2.9 and pKa2 ~5.4 (literature, for context); the salt form contains the dianion.
For any required exact numeric values (mp, density, hydrate stoichiometry, assay), consult the CoA/Spec Sheet.
Quality and Grades
Item-specific grade, purity, and stabilizer information are not provided in the Product Data and should be confirmed on the CoA/Spec Sheet for this SKU/lot.
Context for professional users:
Grade meaning (general): For inorganic–organic salts, common designations include Technical (suitable for general synthesis), Analytical Reagent (controlled impurities for wet chemistry), and High-Purity/Trace Metals grades (low metal contaminants for materials science). Where applicable, ACS/Reagent or Ph.Eur./JP monographs define additional attributes; there is no widely adopted pharmacopeial monograph for calcium phthalate hydrate specifically.
Impurity profile: Relevant impurities can include residual phthalic acid or hydrogen phthalate, adventitious sodium/potassium from neutralization, variances in hydration state, and trace metals. If chromatographic or catalytic applications are planned, request trace metal data.
Hydration state control: Hydrate stoichiometry directly affects molecular weight calculations and stoichiometric dosing. TGA or Karl Fischer (for water of crystallization) may be used to verify hydration (general guidance).
Lot-specific documentation: For assay (% as Ca-phthalate), water of hydration (%), insoluble matter, and IR/XRD identity, consult the CoA/Spec Sheet. If you require tight specifications (e.g., for coordination polymer synthesis), contact us to source a lot that meets those criteria.
As provided: Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Reaction and Applications
Typical laboratory and materials applications for calcium phthalate hydrate (general/literature; adapt to your protocol):
Precursor for coordination polymers/MOFs: Calcium phthalate serves as a robust Ca–aromatic dicarboxylate building block. Slow crystallization from aqueous/solvothermal media yields 1D/2D coordination polymers with tunable porosity and water content. Seeding and controlled evaporation can improve crystal quality.
Salt metathesis/ligand transfer: Reaction with soluble metal salts (e.g., Zn2+, Cu2+, rare earths) in acidic-to-neutral media can exchange Ca2+ for other metals, generating the corresponding metal phthalate while precipitating/supplanting calcium salts (e.g., CaSO4). Adjust stoichiometry and ionic strength to drive equilibria.
Template or sacrificial precursor: Thermal treatment under inert/oxidative atmospheres can yield carbonaceous materials and Ca-containing residues (e.g., CaCO3) that act as hard templates or morphology directors in composites (literature). TGA optimization is advised.
Polymer/plastic additive studies: As a model phthalate salt of low volatility, it can be used in extraction/leaching or adsorption experiments relevant to phthalate fate and transport (environmental chemistry models).
Buffer/acidity control experiments: While not a standard buffer, equilibria between phthalic acid/phthalate species and Ca2+ precipitation phenomena can model complexation and scale formation.
Practical tips:
Use mild acid (e.g., 0.01–0.1 M HCl) to fully dissolve prior to titrations or quantitative assays; back-titrate to working pH.
For MOF growth, filter through 0.2 µm and degas mixed solvents; minor excess of linker (phthalate) can enhance framework formation, but monitor Ca2+ activity to avoid amorphous precipitates.
Reaction Conditions
General literature-guided conditions for common uses; adjust to your system. These are not product specifications.
Dissolution/acid liberation of phthalic acid: Suspend calcium phthalate hydrate in water; add 0.01–0.1 M HCl dropwise with stirring until complete dissolution (clear solution). Keep temperature at 20–40 °C to avoid CO2 uptake/secondary precipitation. Filter if residual insolubles persist.
Salt metathesis to other metal phthalates:
Solvent: Water or water/alcohol (e.g., 80:20 H2O:EtOH).
Reagents: Soluble metal salt (e.g., ZnSO4, Cu(NO3)2). Use 1.0–1.1 equiv metal per phthalate.
Conditions: Stir at ambient to 60 °C for 2–12 h. Monitor by conductivity and IR (carboxylate shifts). Precipitated CaSO4/CaCO3 can be removed by filtration. Typical isolated yields for target metal phthalates are high (70–95%, literature), contingent on solubility and crystallization.
Concentration: 0.01–0.1 M in Ca–phthalate equivalents.
Temperature: 80–130 °C in sealed vessels (solvothermal) for 12–72 h; slow cooling to room temp.
Notes: Degas solvents; avoid carbonate contamination; seed crystals to control nucleation. PXRD/IR to verify phase purity.
Mechanochemical routes: Ball mill calcium phthalate with co-ligands (e.g., bipyridine) and a few drops of solvent (LAG). Milling 15–60 min at moderate frequency often affords crystalline products (literature).
Always confirm compatibility of anions/counterions, and verify hydration state before stoichiometric calculations.
Safety and Handling
Authoritative safety information is provided in the product SDS. The following guidance is general good practice for inorganic–organic carboxylate salts and does not replace the SDS.
Item-specific hazard data from Product Data:
Signal Word: Not specified for this item; refer to SDS.
H-Statements: Not specified for this item; refer to SDS.
GHS Classification/Pictograms: Not specified for this item; refer to SDS.
General handling recommendations:
PPE: Lab coat, safety glasses or goggles, and appropriate gloves (e.g., nitrile). Use a dust mask or handle in a fume hood if dust generation is possible.
Avoid: Creating dust; inhalation of particulates; contact with eyes. Wash hands thoroughly after handling.
Storage incompatibilities: Strong acids will liberate phthalic acid; strong bases may alter hydration and form poorly soluble calcium salts (e.g., Ca(OH)2). Avoid contact with strong oxidizers until compatibility is assessed.
Spill/cleanup: Avoid dry sweeping that can create dust; gently collect solids and wipe area damp. Dispose of in accordance with institutional and local regulations.
First aid (overview): If inhaled, move to fresh air. If on skin, wash with soap and water. If in eyes, rinse cautiously with water for several minutes. If ingested, rinse mouth and seek medical advice. Always refer to SDS for detailed instructions.
Environmental note: Phthalates are subject to environmental review; prevent uncontrolled release. Collect waste as solid inorganic–organic salt; do not discharge to drains.
Shipping/Storage conditions from Product Data: Shipped: Normal. Storage: Room temperature.
Solvent Selection
This product is an ionic aromatic dicarboxylate salt of calcium; it behaves as a sparingly soluble inorganic–organic solid in many media.
Polarity/miscibility (general/literature):
Water: Often only sparingly soluble at neutral pH; solubility improves in acidic solution (protonation to phthalic acid) or in the presence of complexants (e.g., EDTA) that sequester Ca2+.
Alcohols (MeOH/EtOH/i-PrOH): Typically poor solubility; may suspend. Small additions of water/acids can assist dissolution.
Polar aprotics (DMF, DMSO): Limited intrinsic solubility; partial dissolution may occur if water is present or if competitive coordination to Ca2+ is favorable (literature). Heating and sonication can aid dispersion.
Nonpolar solvents (hexanes, toluene, ethers): Insoluble; use only for slurry/solid–liquid operations.
Practical selection by task:
Salt metathesis/ligand exchange: Use water, water–alcohol, or aqueous acidic media to dissociate and transfer the phthalate ligand; control pH to manage speciation (H2Phthalate/HPhthalate−/Phthalate2−).
Coordination polymer/MOF assembly: Mixed water/DMF or water/EtOH systems are common; mildly elevated temperatures (60–120 °C solvothermal) can enhance crystallization (literature).
Analytical dissolution: For quantitative Ca2+/phthalate analysis, dissolve with dilute mineral acid, then adjust to desired pH/ionic strength.
Alternatives/benchmarks:
If a fully water-soluble phthalate is needed, consider potassium hydrogen phthalate (KHP). For a soluble Ca2+ source, use CaCl2. Select this product when a preformed Ca–phthalate framework or controlled low-solubility calcium organic salt is desired.
Storage and Reconstitution
Storage (from Product Data): Room temperature. Ship under normal conditions.
General storage guidance:
Keep container tightly closed in a dry place to preserve the stated hydration state. Avoid prolonged exposure to high heat or strong desiccation unless your method accounts for possible loss of water of crystallization.
Protect from contamination with acids/bases and carbonates that could alter composition.
Label and record lot number and opening date; for quantitative work, consider verifying water content by KF or TGA.
Reconstitution/dissolution (general suggestions; not specifications):
For complete dissolution, use dilute mineral acid (e.g., HCl) in water, then adjust pH as required. Neutral water may yield suspensions due to limited solubility.
For coordination synthesis, prepare slurries in water/DMF or water/ethanol; warm and stir to aid homogenization. Sonication can help wetting and dispersion.
Filter solutions through 0.45–0.2 µm membranes to remove particulates before crystallization or analytical steps.
Stability:
Solid is generally stable at room temperature when dry and protected from reactive vapors. The hydration state may equilibrate with ambient humidity over time (literature). If exact stoichiometry is critical, recheck prior to use.
Research Use Note: For research use only.
Structure and Identity
A hydrated calcium salt of phthalic acid (benzene-1,2-dicarboxylic acid), typically formulated as calcium phthalate with bound water of crystallization. The solid is a coordination network in which Ca2+ is chelated/bridged by carboxylate oxygens from phthalate ligands, with lattice/coordination water completing the coordination sphere.
Item-specific identifiers (from Product Data):
SKU: C154020
Product Name: Calcium Phthalate Hydrate
CAS: 5793-85-1
CID: 56924512
InChIKey: 170905 (as provided)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general/literature):
Aromatic ring: One benzene ring (phthalate backbone) para- or ortho-? Phthalate is the 1,2-benzenedicarboxylate (ortho) dianion (literature).
Functional groups: Two carboxylate groups (–COO–) deprotonated, capable of mono-/bidentate binding to Ca2+ (literature).
Stereochemistry: Not applicable (achiral aromatic dicarboxylate; Ca2+ centers may adopt variable coordination geometry depending on hydration and packing, literature).
2D description (general): An ortho-disubstituted benzene with two carboxylate groups; the calcium cation is charge-balanced by one phthalate dianion; water molecules are associated as hydrate.
Synthetic Utility
From a synthetic and materials perspective, calcium phthalate hydrate is a useful, pre-coordinated Ca2+–aromatic dicarboxylate source.
Functional elements:
Phthalate dianion (C6H4-(COO−)2): Rigid, ortho-disubstituted aromatic linker providing chelating/bis-monodentate binding modes; can bridge Ca centers in multiple geometries.
Ca2+: Hard Lewis acid that prefers oxygen donors; hydration water can be displaced by stronger donors (DMF, DMSO, polyethers) under appropriate conditions (literature).
Transformations:
Salt metathesis: Exchange Ca2+ with other metal cations using soluble salts (e.g., Na2Phthalate with Ca2+ sources or vice versa) to access a panel of metal phthalates for comparative studies.
Framework assembly: Solvothermal crystallization with co-ligands (e.g., pyridyl donors) to build coordination networks or mixed-linker frameworks.
Esterification route (indirect): Liberation of phthalic acid by acid treatment, followed by alcoholysis to diesters; the calcium salt thereby serves as a stable, non-volatile phthalate source.
Solid-state processing: Grinding with co-formers (mechanochemistry) to access novel co-crystalline or coordination phases without bulk solvent (green methodology; literature).
Retrosynthetic value: Provides a pre-formed Ca–carboxylate contact that can bias assembly pathways relative to starting from Ca2+ and free phthalic acid, sometimes improving crystallinity and phase purity in Ca-based coordination materials.
Target Specificity
Not applicable. This product is a small-molecule inorganic–organic salt, not an antibody, enzyme, or affinity reagent. No target specificity, epitope, or isotype information applies.
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