1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride

• ChemBase编号: 249079
• 分子式: C8H11Cl2F3N2
• 平均质量: 263.0875496
• 单一同位素质量: 262.02513838
• SMILES: c1(c(cc(cc1F)C(N)CN)F)F.Cl.Cl
• Canonical SMILES: NCC(c1cc(F)c(c(c1)F)F)N.Cl.Cl
• InChI: InChI=1S/C8H9F3N2.2ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;;/h1-2,7H,3,12-13H2;2*1H
• InChIKey: XBGNBVDTEPQWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride
• IUPAC传统名: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride
• 别名: 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine dihydrochloride

登记号

• PubChem SID: 164304989
• PubChem CID: 71758657

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.0056767
• LogD (pH = 7.4): -0.90472037
• Log P: 0.78990334
• 摩尔折射率: 42.8006 cm^3
• 极化性: 16.22317 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): 0.556

产品相关信息

• 纯度: 95%