tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 802813
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(c1NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-12(2,3)20-11(19)17-10-8(7-18)5-4-6-9(10)13(14,15)16/h4-7H,1-3H3,(H,17,19)
• InChIKey: RJIWCTKARLHKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[2-formyl-6-(trifluoromethyl)phenyl]carbamate
• 别名: TERT-BUTYL 2-FORMYL-6-(TRIFLUOROMETHYL)PHENYLCARBAMATE

理论计算性质

• Acid pKa: 11.913106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4745576
• LogD (pH = 7.4): 3.4745452
• Log P: 3.4745579
• 摩尔折射率: 68.9079 cm^3
• 极化性: 24.571236 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%