phenyl chloroformate

• ChemBase编号: 92298
• 分子式: C7H5ClO2
• 平均质量: 156.5664
• 单一同位素质量: 155.99780708
• SMILES: O(c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccccc1
• InChI: InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• InChIKey: AHWALFGBDFAJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl chloroformate
• IUPAC传统名: phenyl chloroformate
• 别名: 苯基氯甲酸酯; 氯甲酸苯酯; Chloroformic acid phenyl ester; Phenyl chloroformate; phenyl carbonochloridate; Phenyl carbonochloridoate; Phenyl chloroformate; PhenylchloroforMate

登记号

• CAS号: 1885-14-9
• EC号: 217-547-8
• MDL号: MFCD00000637
• Beilstein号: 606778
• PubChem SID: 24850214; 162078996; 24854276; 24853906
• PubChem CID: 15891

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5872335
• LogD (pH = 7.4): 2.5872335
• Log P: 2.5872335
• 摩尔折射率: 37.9034 cm^3
• 极化性: 14.823205 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -25°C; -38°C
• 沸点: 188-189°C; 74-75 °C/13 mmHg(lit.); 74-75°C/13mm
• 闪点: 156.2 °F; 69 °C; 69°C; 76°C(169°F)
• 密度: 1.246; 1.248; 1.248 g/mL at 25 °C(lit.)
• 折射率: 1.511; 1.5110; n20/D 1.511; n20/D 1.511(lit.)
• 蒸汽压: 1.22 psi ( 20 °C); 1.67 psi ( 55 °C)
• 蒸汽密度: 1 (vs air)

安全信息

• 保存注意事项: Moisture Sensitive; Very Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold
• RTECS编号: FG3850000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2746; UN2746
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 22-26-34; 22-26-34-43
• 安全公开号: 26-28-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H330-H317-H314-H318-H227; H302-H314-H330
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2746 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 97%; 99%
• 级别: purum
• 线性分子式: ClCOOC6H5

详细说明

Sigma Aldrich - 237906

包装
5, 100 g in glass bottle

Sigma Aldrich - 167525

包装
100 g in glass bottle

参考文献

• Precursor of phenyl mixed anhydrides, which can be used, e.g. in peptide coupling reactions.
• Also used in the cleavage of tertiary amines: J. Chem. Soc. (C), 2015 (1967); cf Ethyl chloroformate, L06311, and 1-Chloroethyl chloroformate, L14197. Review: Synthesis, 1 (1989).
• Reagent for dehydration of primary amides to nitriles under mild conditions: Indian J. Chem., 40B, 722 (2001).