calcium hydrogen phosphate

• ChemBase ID: 155129
• Molecular Formular: CaHO4P
• Molecular Mass: 136.057301
• Monoisotopic Mass: 135.92383612
• SMILES: OP(=O)([O-])[O-].[Ca+2]
• Canonical SMILES: [O-]P(=O)(O)[O-].[Ca+2]
• InChI: InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
• InChIKey: FUFJGUQYACFECW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium hydrogen phosphate
• IUPAC Traditional name: calcium hydrogen phosphate
• Synonyms: Calcium hydrogen phosphate; Calcium phosphate dibasic; Calcium phosphate, dibasic; Calcium orthophosphate; Calcium hydrogen phosphate, anhydrous; Calcium phosphate dibasic; Dibasic Calcium Phosphate; 磷酸氢钙; 磷酸钙 二元; 磷酸氢钙, 无水; 磷酸钙 二元; 磷酸氢钙

Database IDs

• CAS Number: 7757-93-9
• EC Number: 231-826-1
• MDL Number: MFCD00010909
• Merck Index: 141692
• PubChem SID: 162249267; 24852707; 24893081; 24892950
• PubChem CID: 24441

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 12.4085 cm^3
• Polarizability: 5.685633 Å^3
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• RTECS: TB8528000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >98.5% (KT); ≥97.0% (KT); 98% min; 98.0-105.0%
• Grade: puriss. p.a.; purum
• Suitability: meets USP testing specifications
• Impurities: ≤0.2% insoluble matter in HCl
• Cation Traces: As: ≤0.5 mg/kg; Ba: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤200 mg/kg; K: ≤50 mg/kg; Mg: ≤2000 mg/kg; Mn: ≤100 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤200 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Loss on Drying: 6.5-8.5% loss on ignition, 850 °C
• Linear Formula: CaHPO4