3-pentafluorophenoxyaniline hydrochloride

• ChemBase编号: 96264
• 分子式: C12H7ClF5NO
• 平均质量: 311.635096
• 单一同位素质量: 311.01363263
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)N.Cl
• Canonical SMILES: Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C12H6F5NO.ClH/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6;/h1-4H,18H2;1H
• InChIKey: IVMJKIZBCJNWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-pentafluorophenoxyaniline hydrochloride
• IUPAC传统名: 3-pentafluorophenoxyaniline hydrochloride
• 别名: 3-(2,3,4,5,6-pentafluorophenoxy)aniline hydrochloride

登记号

• MDL号: MFCD00187211
• PubChem SID: 162082913
• PubChem CID: 2781228

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3569446
• LogD (pH = 7.4): 3.3581018
• Log P: 3.3581166
• 摩尔折射率: 58.0812 cm^3
• 极化性: 20.660595 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true