calcium hexahydrate dibromide

• ChemBase ID: 303795
• Molecular Formular: Br2CaO6
• Molecular Mass: 295.8824
• Monoisotopic Mass: 293.7687527
• SMILES: O.O.O.O.O.O.[Ca+2].[Br-].[Br-]
• Canonical SMILES: O.O.O.O.O.O.[Ca+2].[Br-].[Br-]
• InChI: InChI=1S/2BrH.Ca.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2
• InChIKey: QSHXZNJVLUEIHK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium hexahydrate dibromide
• IUPAC Traditional name: calcium hexahydrate dibromide
• Synonyms: Calcium bromide hydrate; 水合溴化钙

Database IDs

• CAS Number: 71626-99-8
• EC Number: 232-164-6
• MDL Number: MFCD00149608

CALCULATED PROPERTIES

• Acid pKa: 15.7
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.652
• LogD (pH = 7.4): -0.652
• Log P: -0.652
• Molar Refractivity: 3.7 cm^3
• Polarizability: 1.4714895 Å^3
• Polar Surface Area: 25.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99.999% (metals basis)