2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate

• ChemBase编号: 264708
• 分子式: C11H11ClF3NO3
• 平均质量: 297.6581496
• 单一同位素质量: 297.03795556
• SMILES: c1(NC(=O)OCC(F)(F)F)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H11ClF3NO3/c1-6-3-8(9(18-2)4-7(6)12)16-10(17)19-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)
• InChIKey: HOZDUAIIWMSOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate

登记号

• MDL号: MFCD11099825
• PubChem SID: 164320618
• PubChem CID: 39871479

理论计算性质

• Acid pKa: 12.251164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7451382
• LogD (pH = 7.4): 3.7451324
• Log P: 3.7451384
• 摩尔折射率: 64.3039 cm^3
• 极化性: 23.512327 Å^3
• 极化表面积: 47.56 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): 3.832

产品相关信息

• 纯度: 95%