[5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride

• ChemBase编号: 61427
• 分子式: C7H9Cl2F3N2
• 平均质量: 249.0609696
• 单一同位素质量: 248.00948832
• SMILES: NCc1cncc(c1)C(F)(F)F.Cl.Cl
• Canonical SMILES: NCc1cncc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)6-1-5(2-11)3-12-4-6;;/h1,3-4H,2,11H2;2*1H
• InChIKey: XRJFAOSMGPIFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride
• IUPAC传统名: [5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride
• 别名: C-(5-Trifluoromethyl-pyridin-3-yl)-methylamine dihydrochloride; [5-(Trifluoromethyl)pyridin-3-yl]methylamine dihydrochloride; 5-(Aminomethyl)-alpha,alpha,alpha-trifluoro-3-picoline dihydrochloride; 3-(Aminomethyl)-5-(trifluoromethyl)pyridine dihydrochloride 95%

登记号

• MDL号: MFCD16988625
• PubChem SID: 162027168
• PubChem CID: 56587776

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.157341
• LogD (pH = 7.4): -0.8765992
• Log P: 0.7591903
• 摩尔折射率: 38.3482 cm^3
• 极化性: 13.9996195 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

• 熔点: 210°C

安全信息

• 保存注意事项: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%