dibromocalcium hydrate

• ChemBase ID: 147764
• Molecular Formular: Br2CaH2O
• Molecular Mass: 217.90128
• Monoisotopic Mass: 215.80982966
• SMILES: O.[Ca](Br)Br
• Canonical SMILES: Br[Ca]Br.O
• InChI: InChI=1S/2BrH.Ca.H2O/h2*1H;;1H2/q;;+2;/p-2
• InChIKey: NQMKEZBQFUTOQC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromocalcium hydrate
• IUPAC Traditional name: dibromocalcium hydrate
• Synonyms: Calcium bromide hydrate; 溴化钙 水合物

Database IDs

• CAS Number: 71626-99-8
• EC Number: 232-164-6
• MDL Number: MFCD00149608
• PubChem SID: 24854009; 162241947
• PubChem CID: 16211642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3702
• LogD (pH = 7.4): 1.3702
• Log P: 1.3702
• Molar Refractivity: 17.4704 cm^3
• Polarizability: 9.754955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV9328000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 38
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (CaBr2, calc. based on dry substance); 98%
• Grade: purum p.a.
• Compostion: Degree of hydration, ≤1
• Impurities: ≤15% water; ≤4000 mg/kg substance not precipitated by ammonium oxalate (as SO4); ≤500 mg/kg free acid (as HBr); ≤500 mg/kg free base (as Ca(OH)2)
• Cation Traces: As: ≤2 mg/kg; Ba: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤10 mg/kg; K: ≤100 mg/kg; Ni: ≤50 mg/kg; Pb: ≤10 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: bromate, chlorate (as ClO3-): ≤200 mg/kg; chloride (Cl-): ≤2000 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Linear Formula: CaBr2 · xH2O

DETAILS

Sigma Aldrich - 233749

Packaging
100, 500 g in glass bottle