4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline hydrochloride

• ChemBase编号: 244835
• 分子式: C14H12BrClF3N
• 平均质量: 366.6039896
• 单一同位素质量: 364.97937373
• SMILES: C(c1ccc(CNc2ccc(Br)cc2)cc1)(F)(F)F.Cl
• Canonical SMILES: Brc1ccc(cc1)NCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H11BrF3N.ClH/c15-12-5-7-13(8-6-12)19-9-10-1-3-11(4-2-10)14(16,17)18;/h1-8,19H,9H2;1H
• InChIKey: VVOXJAAUEOOVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline hydrochloride
• IUPAC传统名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline hydrochloride
• 别名: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline hydrochloride

登记号

• MDL号: MFCD22741258
• PubChem SID: 164300745
• PubChem CID: 71757596

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8094115
• LogD (pH = 7.4): 4.8170004
• Log P: 4.817098
• 摩尔折射率: 74.4609 cm^3
• 极化性: 26.837715 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 163 - 165°C
• 疏水性(logP): 5.137

产品相关信息

• 纯度: 95%