2,2,2-trifluoroethyl N-(4-bromo-3-methylphenyl)carbamate

• ChemBase编号: 281083
• 分子式: C10H9BrF3NO2
• 平均质量: 312.0831696
• 单一同位素质量: 310.97687519
• SMILES: C(COC(=O)Nc1cc(c(cc1)Br)C)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)OCC(F)(F)F
• InChI: InChI=1S/C10H9BrF3NO2/c1-6-4-7(2-3-8(6)11)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: BYUMTFVBLZLSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4-bromo-3-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4-bromo-3-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 4-bromo-3-methylphenylcarbamate

登记号

• MDL号: MFCD11099828
• PubChem SID: 180666614
• PubChem CID: 39871484

理论计算性质

• Acid pKa: 12.999171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0675178
• LogD (pH = 7.4): 4.0675163
• Log P: 4.0675178
• 摩尔折射率: 60.6587 cm^3
• 极化性: 22.091759 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.976

产品相关信息

• 纯度: 95%