(pentafluorophenyl)methyl chloroformate

• ChemBase编号: 6763
• 分子式: C8H2ClF5O2
• 平均质量: 260.545296
• 单一同位素质量: 259.96634808
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)COC(=O)Cl
• Canonical SMILES: ClC(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2ClF5O2/c9-8(15)16-1-2-3(10)5(12)7(14)6(13)4(2)11/h1H2
• InChIKey: CAKTVARYLWEKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentafluorophenyl)methyl chloroformate
• IUPAC传统名: (pentafluorophenyl)methyl chloroformate
• 别名: 2,3,4,5,6-Pentafluorobenzyl chloroformate; Pentafluorobenzyl chloroformate 97%

登记号

• CAS号: 53526-74-2
• MDL号: MFCD00798136
• PubChem SID: 160970070
• PubChem CID: 2775932

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3672578
• LogD (pH = 7.4): 3.3672578
• Log P: 3.3672578
• 摩尔折射率: 43.8204 cm^3
• 极化性: 16.136864 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 116-117°C/20mm

安全信息

• 保存注意事项: Irritant; TOXIC, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Apollo Scientific Ltd - PC8579

Derivatisation agent for the analysis of amines, alcohols, and amino acids by Electron-Capture Negative Ion Chemical Ionisation-Mass Spectrometry.