dicalcium hydrate (phosphonatooxy)phosphonate

• ChemBase ID: 140791
• Molecular Formular: Ca2H2O8P2
• Molecular Mass: 272.114602
• Monoisotopic Mass: 271.84767224
• SMILES: O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].O.[Ca+2].[Ca+2]
• InChI: InChI=1S/2Ca.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4
• InChIKey: JWETXQZDTWPZNK-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dicalcium hydrate (phosphonatooxy)phosphonate
• IUPAC Traditional name: dicalcium hydrate diphosphate
• Synonyms: ACP; Calcium phosphate, amorphous; 无定形磷酸钙

Database IDs

• CAS Number: 7790-76-3
• EC Number: 232-221-5
• PubChem SID: 162235031
• PubChem CID: 71310522

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.934867
• LogD (pH = 7.4): -6.883358
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: nanopowder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Particle Size: <150 nm (BET)
• Compostion: Ca/P, ~1:1
• Surface Area: BET surf. area >12 m2/g (typical)
• Linear Formula: Ca2O7P2 · H2O

DETAILS

Sigma Aldrich - 693871

Packaging
5 g in poly bottle