4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline

• ChemBase编号: 40764
• 分子式: C14H12F3NS
• 平均质量: 283.3119896
• 单一同位素质量: 283.06425505
• SMILES: c1(cc(SCc2ccc(N)cc2)ccc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NS/c15-14(16,17)11-2-1-3-13(8-11)19-9-10-4-6-12(18)7-5-10/h1-8H,9,18H2
• InChIKey: AZCRSFJBEAVNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline
• IUPAC传统名: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline
• 别名: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline; 4-3-(Trifluoromethyl)phenylthiomethylaniline; 3-(4-Aminobenzylthio)benzotrifluoride 97%; 4-({[3-(Trifluoromethyl)phenyl]sulfanyl}methyl)-aniline

登记号

• CAS号: 338398-58-6
• MDL号: MFCD00173208
• PubChem SID: 162045527
• PubChem CID: 2777704

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2499657
• LogD (pH = 7.4): 4.270808
• Log P: 4.2710805
• 摩尔折射率: 74.1528 cm^3
• 极化性: 26.919333 Å^3
• 极化表面积: 26.02 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: 68 - 71 °C; 68-71°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%