1-chloroethyl phenyl carbonate

• ChemBase编号: 163665
• 分子式: C9H9ClO3
• 平均质量: 200.61896
• 单一同位素质量: 200.02402183
• SMILES: c1(OC(=O)OC(Cl)C)ccccc1
• Canonical SMILES: CC(OC(=O)Oc1ccccc1)Cl
• InChI: InChI=1S/C9H9ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: RLCSVIMOWLKELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloroethyl phenyl carbonate
• IUPAC传统名: 1-chloroethyl phenyl carbonate
• 别名: 1-Chloroethyl Phenyl Carbonate; Phenyl 1-Chloroethyl Carbonate; Carbonic Acid 1-Chloroethyl Phenyl Ester

登记号

• CAS号: 50972-20-8
• PubChem SID: 162257800
• PubChem CID: 13557093

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0430877
• LogD (pH = 7.4): 3.0430877
• Log P: 3.0430877
• 摩尔折射率: 48.2957 cm^3
• 极化性: 19.174799 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C176640

Carbonic Acid 1-Chloroethyl Phenyl Ester is an aryl chloroalkyl carbamate that is useful for the synthesis of carbamate pesticides and for the protection of a variety of amino groups, including amino acids.

参考文献

• Barcelo, G. et al.: Synthesis, 8, 627 (1986)