4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline

• ChemBase编号: 71588
• 分子式: C15H13ClF3N3
• 平均质量: 327.7320296
• 单一同位素质量: 327.07500977
• SMILES: C(c1cc(/N=N/c2ccc(N(C)C)cc2)c(cc1)Cl)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1/N=N/c1ccc(cc1)N(C)C)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N3/c1-22(2)12-6-4-11(5-7-12)20-21-14-9-10(15(17,18)19)3-8-13(14)16/h3-9H,1-2H3/b21-20+
• InChIKey: JKABUWOKAVANOP-QZQOTICOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(E)-2-[2-chloro-5-(trifluoromethyl)phenyl]diazen-1-yl]-N,N-dimethylaniline
• 别名: (4-{(E)-[2-Chloro-5-(trifluoromethyl)-phenyl]diazenyl}phenyl)dimethylamine

登记号

• PubChem SID: 162103645
• PubChem CID: 56763750

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9639096
• LogD (pH = 7.4): 5.9690113
• Log P: 5.9690766
• 摩尔折射率: 85.5841 cm^3
• 极化性: 29.375298 Å^3
• 极化表面积: 27.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT