[3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride

• ChemBase编号: 293707
• 分子式: C9H8ClF6N
• 平均质量: 279.6099392
• 单一同位素质量: 279.02494626
• SMILES: NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• Canonical SMILES: NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C9H7F6N.ClH/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;/h1-3H,4,16H2;1H
• InChIKey: OKJHHGNJFKHGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride
• IUPAC传统名: [3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride
• 别名: (3,5-Bis(trifluoromethyl)phenyl)methanamine hydrochloride

登记号

• CAS号: 42365-62-8
• MDL号: MFCD00009909
• PubChem SID: 180679238
• PubChem CID: 18614356

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.10452623
• LogD (pH = 7.4): 1.0128775
• Log P: 2.8547113
• 摩尔折射率: 46.4788 cm^3
• 极化性: 16.397741 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%