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

• ChemBase编号: 251039
• 分子式: C10H9ClF3NO2
• 平均质量: 267.6321696
• 单一同位素质量: 267.02739087
• SMILES: C(COC(=O)Nc1cc(c(cc1)C)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)OCC(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c1-6-2-3-7(4-8(6)11)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: QYFYAIXYWODHGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07850244
• PubChem SID: 164306949
• PubChem CID: 9115264

理论计算性质

• Acid pKa: 13.045359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9028096
• LogD (pH = 7.4): 3.9028087
• Log P: 3.9028096
• 摩尔折射率: 57.8407 cm^3
• 极化性: 20.94713 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): 4.321

产品相关信息

• 纯度: 95%