calcium hydrate didihydrogen phosphate

• ChemBase ID: 158769
• Molecular Formular: CaH6O9P2
• Molecular Mass: 252.067762
• Monoisotopic Mass: 251.91129601
• SMILES: O.OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]
• Canonical SMILES: [O-]P(=O)(O)O.[O-]P(=O)(O)O.O.[Ca+2]
• InChI: InChI=1S/Ca.2H3O4P.H2O/c;2*1-5(2,3)4;/h;2*(H3,1,2,3,4);1H2/q+2;;;/p-2
• InChIKey: ZBZJARSYCHAEND-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium hydrate didihydrogen phosphate
• IUPAC Traditional name: calcium hydrate didihydrogen phosphate
• Synonyms: Calcium phosphate, monobasic; Calcium tetrahydrogen diphosphate; Calcium dihydrogen phosphate hydrate; Calcium bis(dihydrogenphosphate) monohydrate; Calcium dihydrogenphosphate monohydrate; Primary calcium phosphate monohydrate; Calcium phosphate monobasic monohydrate; 磷酸二氢钙水合物; 一代磷酸钙 一水合物; 磷酸一钙 一水合物; 磷酸二氢钙 一水合物; 过磷酸钙 一水合物

Database IDs

• CAS Number: 301524-28-7; 10031-30-8
• EC Number: 231-837-1
• MDL Number: MFCD00149602; MFCD00010898
• Merck Index: 141693
• PubChem SID: 162252905; 24852642
• PubChem CID: 10198893

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 13.5302 cm^3
• Polarizability: 5.806723 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: ca 200°C dec.
• Density: 2.220

Safety Information

• RTECS: TB8527000; TB8530000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥85% (KT); ≥90.0%; P2O5 55%
• Grade: purum p.a.; SAJ special grade
• Cation Traces: Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; Na: ≤200 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Linear Formula: Ca(H2PO4)2 · H2O

DETAILS

Sigma Aldrich - 21053

Packaging
1 kg in poly bottle
100, 500 g in poly bottle