2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 266616
• 分子式: C10H7F6NO2
• 平均质量: 287.1584992
• 单一同位素质量: 287.03809779
• SMILES: C(c1ccc(NC(=O)OCC(F)(F)F)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)5-19-8(18)17-7-3-1-6(2-4-7)10(14,15)16/h1-4H,5H2,(H,17,18)
• InChIKey: LQCXCGJWHXQZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate

登记号

• MDL号: MFCD11099835
• PubChem SID: 164322526
• PubChem CID: 39871498

理论计算性质

• Acid pKa: 13.000428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.663192
• LogD (pH = 7.4): 3.663191
• Log P: 3.663192
• 摩尔折射率: 53.9684 cm^3
• 极化性: 18.902891 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 104°C
• 疏水性(logP): 3.655

产品相关信息

• 纯度: 95%