tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 266067
• 分子式: C13H15ClF3NO2
• 平均质量: 309.7119096
• 单一同位素质量: 309.07434107
• SMILES: C(c1cc(NC(=O)OC(C)(C)C)cc(c1)CCl)(F)(F)F
• Canonical SMILES: ClCc1cc(NC(=O)OC(C)(C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15ClF3NO2/c1-12(2,3)20-11(19)18-10-5-8(7-14)4-9(6-10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: YXCWIXZTHGEEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate
• 别名: tert-butyl N-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]carbamate

登记号

• MDL号: MFCD15209579
• PubChem SID: 164321977
• PubChem CID: 47002578

理论计算性质

• Acid pKa: 12.880449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3492975
• LogD (pH = 7.4): 4.349296
• Log P: 4.3492975
• 摩尔折射率: 72.1908 cm^3
• 极化性: 26.337578 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: 94 - 96°C
• 疏水性(logP): 4.661

产品相关信息

• 纯度: 95%