[6-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase编号: 10164
• 分子式: C7H7F3N2
• 平均质量: 176.1390896
• 单一同位素质量: 176.05613289
• SMILES: c1c(ncc(c1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H,3,11H2
• InChIKey: XPXVAYGVYBQKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC传统名: [6-(trifluoromethyl)pyridin-3-yl]methanamine
• 别名: [6-(Trifluoromethyl)pyridin-3-yl]methylamine; 5-(Aminomethyl)-2-(trifluoromethyl)pyridine 97%; 3-Aminomethyl-6-(trifluoromethyl)pyridine; 3-(AMINOMETHYL)-6-(TRIFLUOROMETHYL)PYRIDINE

登记号

• CAS号: 387350-39-2
• MDL号: MFCD01862649
• PubChem SID: 160973471
• PubChem CID: 2737718

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7854925
• LogD (pH = 7.4): -0.5503846
• Log P: 1.1450406
• 摩尔折射率: 37.9762 cm^3
• 极化性: 14.002734 Å^3
• 极化表面积: 38.91 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

• 沸点: 62-64°C/0.4mm

安全信息

• 保存注意事项: Irritant/Air Sensitive/Store under Argon/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%