methyl 3-nitro-4-(trifluoromethyl)benzoate

• ChemBase编号: 180001
• 分子式: C9H6F3NO4
• 平均质量: 249.1434496
• 单一同位素质量: 249.02489234
• SMILES: C(=O)(c1cc(c(cc1)C(F)(F)F)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-3-6(9(10,11)12)7(4-5)13(15)16/h2-4H,1H3
• InChIKey: DKARPFALPFVMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-nitro-4-(trifluoromethyl)benzoate
• IUPAC传统名: methyl 3-nitro-4-(trifluoromethyl)benzoate
• 别名: Methyl 3-nitro-4-trifluoromethylbenzoate

登记号

• CAS号: 126541-81-9
• PubChem SID: 164235911
• PubChem CID: 26343956

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7945554
• LogD (pH = 7.4): 2.7945554
• Log P: 2.7945554
• 摩尔折射率: 51.3817 cm^3
• 极化性: 18.185595 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true