calcium dihypochlorite

• ChemBase编号: 126343
• 分子式: CaCl2O2
• 平均质量: 142.9828
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: calcium dihypochlorite
• IUPAC传统名: calcium dihypochlorite
• 别名: 次氯酸钙, tech.; Hypochlorous acid, calcium salt; Bleaching powder; Calcium hypochlorite; Calcium hypochlorite, tech.

登记号

• CAS号: 7778-54-3
• EC号: 231-908-7
• MDL号: MFCD00010900
• 默克索引号: 141674
• PubChem SID: 162220679
• PubChem CID: 24504
• Chemspider ID: 22912
• 维基百科标题: Calcium_hypochlorite

理论计算性质

• Acid pKa: 10.130967
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.31818378
• LogD (pH = 7.4): 0.31739116
• Log P: 0.3181939
• 摩尔折射率: 7.5792 cm^3
• 极化性: 3.109203 Å^3
• 极化表面积: 23.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 21 g/100 mL, reacts in water; reacts in alcohol
• 外观: Granular; white/gray powder
• 熔点: 100 °C; 100°C
• 沸点: 175 °C, decomposes
• 闪点: Non-flammable
• 密度: 2.35 g/cm^3 (20 °C); 2.350

安全信息

• RTECS编号: NH3485000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); Corrosive (C); Dangerous for the environment (N); Harmful (Xn); 环境危害性(Nature polluting) (N); 氧化性(Oxidising) (O); Oxidant (O); X
• 联合国危险货物编号: 1748; UN1748
• 联合国危险货物等级: 5.1
• 联合国危险货物包装类别(PG): II
• 危险公开号: 8-22-31-34-50; R8, R22, R31, R34, R50
• 安全公开号: 26-36/37/39-45-61; S1/2, S26, S36/37/39, S45, S61
• TSCA收录: 是
• 欧盟危险品索引: 017-012-00-7
• GHS危险品标识: GHS03; GHS05; GHS07; GHS09
• NFPA704:
  

  0

  3

  1

  OX
• 半数致死量: 850 mg/kg (oral, rat)
• GHS危险声明: H272-H314-H400-H302
• GHS警示性声明: P221-P210-P303+P361+P353-P305+P351+P338-P405-P501A

参考文献

• 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).