calcium dihypochlorite

• ChemBase ID: 126343
• Molecular Formular: CaCl2O2
• Molecular Mass: 142.9828
• Monoisotopic Mass: 141.89012558
• SMILES: [Ca+2].[O-]Cl.[O-]Cl
• Canonical SMILES: Cl[O-].Cl[O-].[Ca+2]
• InChI: InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1
• InChIKey: ZKQDCIXGCQPQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dihypochlorite
• IUPAC Traditional name: calcium dihypochlorite
• Synonyms: Hypochlorous acid, calcium salt; Bleaching powder; Calcium hypochlorite; Calcium hypochlorite, tech.; 次氯酸钙, tech.

Database IDs

• CAS Number: 7778-54-3
• EC Number: 231-908-7
• MDL Number: MFCD00010900
• Merck Index: 141674
• PubChem SID: 162220679
• PubChem CID: 24504
• Chemspider ID: 22912
• Wikipedia Title: Calcium_hypochlorite

CALCULATED PROPERTIES

• Acid pKa: 10.130967
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.31818378
• LogD (pH = 7.4): 0.31739116
• Log P: 0.3181939
• Molar Refractivity: 7.5792 cm^3
• Polarizability: 3.109203 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 21 g/100 mL, reacts in water; reacts in alcohol
• Apperance: Granular; white/gray powder
• Melting Point: 100 °C; 100°C
• Boiling Point: 175 °C, decomposes
• Flash Point: Non-flammable
• Density: 2.35 g/cm^3 (20 °C); 2.350

Safety Information

• RTECS: NH3485000
• European Hazard Symbols: Corrosive (C); Corrosive (C); Dangerous for the environment (N); Harmful (Xn); Nature polluting (N); Oxidising (O); Oxidant (O); X
• UN Number: 1748; UN1748
• Hazard Class: 5.1
• Packing Group: II
• Risk Statements: 8-22-31-34-50; R8, R22, R31, R34, R50
• Safety Statements: 26-36/37/39-45-61; S1/2, S26, S36/37/39, S45, S61
• TSCA Listed: 是
• EU Index: 017-012-00-7
• GHS Pictograms: GHS03; GHS05; GHS07; GHS09
• NFPA704:
  

  0

  3

  1

  OX
• LD50: 850 mg/kg (oral, rat)
• GHS Hazard statements: H272-H314-H400-H302
• GHS Precautionary statements: P221-P210-P303+P361+P353-P305+P351+P338-P405-P501A

REFERENCES

• Useful low-cost oxidant:
• For a review of synthetic oxidations with hypochlorites, see: Org. Prep. Proced. Int., 24, 623 (1992).
• Secondary alcohols to ketones in high yield; primary alcohols tend to give esters of the starting alcohol: Tetrahedron Lett., 35 (1982). In MeOH in the presence of AcOH, primary alcohols can be converted directly to methyl esters: Tetrahedron Lett., 34, 2741 (1993). Aldehydes to acids: Tetrahedron Lett., 23, 3131 (1982). In the presence of AcOH, benzenoid compounds undergo ring chlorination: Synth. Commun., 19, 799 (1989).