calcium dialumanoylolate

• ChemBase ID: 109215
• Molecular Formular: Al2CaH2O4
• Molecular Mass: 160.054556
• Monoisotopic Mass: 159.92097678
• SMILES: [Ca+2].[O-][AlH]=O.[O-][AlH]=O
• Canonical SMILES: [O-][AlH]=O.[O-][AlH]=O.[Ca+2]
• InChI: InChI=1S/2Al.Ca.4O/q;;+2;;;2*-1
• InChIKey: XFWJKVMFIVXPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dialumanoylolate
• IUPAC Traditional name: calcium(2+) dialumanoylolate
• Synonyms: CALCIUM ALUMINATE

Database IDs

• CAS Number: 12042-68-1
• EC Number: 234-931-0
• PubChem SID: 162094991
• PubChem CID: 159415

CALCULATED PROPERTIES

• Acid pKa: 13.822034
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5624
• LogD (pH = 7.4): 0.56239986
• Log P: 0.5624
• Molar Refractivity: 2.8858 cm^3
• Polarizability: 3.6723542 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8