methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

• ChemBase编号: 290450
• 分子式: C12H10F3NO4
• 平均质量: 289.2073096
• 单一同位素质量: 289.05619247
• SMILES: O=C(C1(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)OC
• Canonical SMILES: COC(=O)C1(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H10F3NO4/c1-20-10(17)11(4-5-11)8-3-2-7(12(13,14)15)6-9(8)16(18)19/h2-3,6H,4-5H2,1H3
• InChIKey: NYRGRYMFQGVYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
• 别名: Methyl 1-(2-nitro-4-(trifluoromethyl)phenyl)cyclopropanecarboxylate

登记号

• CAS号: 951885-67-9
• PubChem SID: 180675981
• PubChem CID: 46738657

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2099955
• LogD (pH = 7.4): 3.2099955
• Log P: 3.2099955
• 摩尔折射率: 61.7022 cm^3
• 极化性: 22.863604 Å^3
• 极化表面积: 69.44 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: 95+%