calcium didihydrogen phosphate

• ChemBase ID: 105704
• Molecular Formular: CaH4O8P2
• Molecular Mass: 234.052482
• Monoisotopic Mass: 233.90073133
• SMILES: [Ca+2].OP(=O)(O)[O-].OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(O)O.[O-]P(=O)(O)O.[Ca+2]
• InChI: InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
• InChIKey: YYRMJZQKEFZXMX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium didihydrogen phosphate
• IUPAC Traditional name: calcium didihydrogen phosphate; calcium(2+) didihydrogenphosphate ion
• Synonyms: Calcium phosphate monobasic; Calcium bis(dihydrogenphosphate); Calcium phosphate monobasic; prim-Calcium phosphate; Calcium dihydrogenphosphate; CALCIUM PHOSPHATE MONOBASIC; Calcium phosphate, monobasic; Calcium tetrahydrogen diphosphate; Calcium dihydrogen phosphate hydrate; 磷酸一钙; 酸性磷酸钙; 磷酸二氢钙; 二磷酸四氢钙; 磷酸钙 一元; 磷酸二氢钙水合物

Database IDs

• CAS Number: 7758-23-8; 301524-28-7
• EC Number: 231-837-1
• MDL Number: MFCD00010898
• Merck Index: 141693
• PubChem SID: 162092562; 24893010
• PubChem CID: 24454

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

• Solubility: H2O: slightly soluble
• Melting Point: ca 200°C dec.; Loses water at 109 °C; decomposes at 203 °C
• Boiling Point: Does not boil
• Flash Point: None
• Density: 2.22 g/cm^3 at 20 °C
• Vapor Pressure: Zero

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TB8527000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 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: ≥95%; 85%; 97%
• Grade: technical grade
• Linear Formula: Ca(H2PO4)2 · H2O

DETAILS

MP Biomedicals - 02193803

Monobasic