2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate

• ChemBase编号: 281154
• 分子式: C10H9F3N2O4
• 平均质量: 278.1846696
• 单一同位素质量: 278.05144144
• SMILES: [N+](=O)(c1cc(NC(=O)OCC(F)(F)F)ccc1C)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])C)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c1-6-2-3-7(4-8(6)15(17)18)14-9(16)19-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: VXLCTEVJRXVGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 4-methyl-3-nitrophenylcarbamate

登记号

• MDL号: MFCD11099864
• PubChem SID: 180666685
• PubChem CID: 39871552

理论计算性质

• LogD (pH = 7.4): 3.2387478
• Log P: 3.238749
• 摩尔折射率: 60.3606 cm^3
• 极化性: 21.095314 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.898952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.238749

分子性质

理化性质

• 疏水性(logP): 3.016

产品相关信息

• 纯度: 95%