tricalcium diphosphate

• ChemBase ID: 129976
• Molecular Formular: Ca3O8P2
• Molecular Mass: 310.176722
• Monoisotopic Mass: 309.79461316
• SMILES: [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
• Canonical SMILES: [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
• InChI: InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
• InChIKey: QORWJWZARLRLPR-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tricalcium diphosphate
• IUPAC Traditional name: tricalcium diphosphate
• Synonyms: Calcium phosphate hydroxide; Hydroxylapatite; Calcium phosphate tribasic; Tribasic calcium phosphate; Tricalcium phosphate; Tricalcium phosphate hydrate; α-TCP; α-Tricalcium phosphate; α-tri-Calcium phosphate; β-Calcium phosphate tribasic; β-Tricalcium phosphate; tert-Calcium phosphate; tri-Calcium (ortho)phosphate; Calcium phosphate; 磷酸三钙; α-磷酸三钙; β-磷酸三钙; 三碱式磷酸钙; 原磷酸钙; 磷酸三钙; 磷酸钙

Database IDs

• CAS Number: 12167-74-7; 7758-87-4
• EC Number: 231-840-8; 235-330-6
• MDL Number: MFCD00015984; MFCD00010904
• PubChem SID: 24878215; 24852722; 162224262; 24873376; 24873377
• PubChem CID: 24456; 516943
• CHEBI ID: 9679
• ATC CODE: A12AA01
• Chemspider ID: 22864
• Unique Ingredient Identifier: K4C08XP666
• Wikipedia Title: Tricalcium_phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 11.2868 cm^3
• Polarizability: 5.564544 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: nanopowder; Powder; White amorphous powder
• Melting Point: Liquifies under high pressure at 1670 K (1391 °C)
• Flash Point: Non-flammable
• Density: 3.14 g/cm^3
• Std enthalpy of formation: -4126 kcal/mol (α-form)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25-26; 26-37
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  0

  1

  0
• 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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥75% α-phase basis (sinterted powder); ≥96.0% (calc. as Ca3(PO4)2, KT); 34-40% Ca
• Grade: puriss. p.a.; purum p.a.
• Particle Size: <100 nm (TEM); <200 nm (BET)
• Impurities: ≤100 mg/kg total sulfur (as SO4) (ICP); ≤50 mg/kg total heavy metals (as lead)
• Cation Traces: As: ≤0.5 mg/kg; Ba: ≤20 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤1 mg/kg; Co: ≤50 mg/kg; Cr: ≤15 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤200 mg/kg; Hg: ≤0.5 mg/kg; K: ≤100 mg/kg; Na: ≤1000 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Zn: ≤10 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Loss on Drying: ≤0.1% loss on ignition, 800 °C
• Linear Formula: Ca3(PO4)2 ·xH2O
• Empirical Formula (Hill Notation): Ca3O8P2

DETAILS

Sigma Aldrich - 50552

Application
for analysis of bone cement; as standard
Packaging
1 g in poly tube
10 g in poly bottle

Sigma Aldrich - 693898

Packaging
5 g in glass bottle

Sigma Aldrich - 50553

Application
for analysis of bone cement; as standard

Sigma Aldrich - 53737

Analysis Note
Phase Composition (by XRD analysis):a-TCP: >75%;other Ca-P phases β-Tricalcium phosphate, Hydroxylapatite and Calcium pyrophosphate <25%