2,2,2-trifluoroethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 281062
• 分子式: C10H6ClF6NO2
• 平均质量: 321.6035592
• 单一同位素质量: 320.99912544
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)OCC(F)(F)F)c1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)OCC(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO2/c11-7-2-1-5(3-6(7)10(15,16)17)18-8(19)20-4-9(12,13)14/h1-3H,4H2,(H,18,19)
• InChIKey: OBNMNBJRTVGYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
• 别名: 2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)phenylcarbamate

登记号

• MDL号: MFCD11099805
• PubChem SID: 180666593
• PubChem CID: 39871440

理论计算性质

• Acid pKa: 12.9200945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2672367
• LogD (pH = 7.4): 4.2672353
• Log P: 4.2672367
• 摩尔折射率: 58.7732 cm^3
• 极化性: 20.933184 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

• 疏水性(logP): 4.241

产品相关信息

• 纯度: 95%