4-(4-chloro-3,5-dimethylphenoxy)-3-(trifluoromethyl)aniline hydrochloride

• ChemBase编号: 20225
• 分子式: C15H14Cl2F3NO
• 平均质量: 352.1789696
• 单一同位素质量: 351.04045409
• SMILES: c1(C(F)(F)F)c(Oc2cc(c(c(c2)C)Cl)C)ccc(c1)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1cc(C)c(c(c1)C)Cl.Cl
• InChI: InChI=1S/C15H13ClF3NO.ClH/c1-8-5-11(6-9(2)14(8)16)21-13-4-3-10(20)7-12(13)15(17,18)19;/h3-7H,20H2,1-2H3;1H
• InChIKey: GLUHNEDUIUUUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-3,5-dimethylphenoxy)-3-(trifluoromethyl)aniline hydrochloride
• IUPAC传统名: 4-(4-chloro-3,5-dimethylphenoxy)-3-(trifluoromethyl)aniline hydrochloride
• 别名: 4-(4-Chloro-3,5-dimethylphenoxy)-3-(trifluoromethyl)aniline hydrochloride

登记号

• MDL号: MFCD09800632
• PubChem SID: 160983532
• PubChem CID: 45075274

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1499486
• LogD (pH = 7.4): 5.1533003
• Log P: 5.153343
• 摩尔折射率: 77.8601 cm^3
• 极化性: 28.27965 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false