2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 10054
• 分子式: C7H2ClF3N2
• 平均质量: 206.5523896
• 单一同位素质量: 205.98586041
• SMILES: c1c(nc(c(c1)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-4(3-12)1-2-5(13-6)7(9,10)11/h1-2H
• InChIKey: CDSFASYGONAHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-Chloro-6-(trifluoromethyl)nicotinonitrile; 2-Chloro-6-(trifluoromethyl)pyridine-3-carbonitrile; 2-Chloro-3-cyano-6-(trifluoromethyl)pyridine; 2-Chloro-6-(trifluoromethyl)nicotinonitrile 98%; 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile

登记号

• CAS号: 386704-06-9
• MDL号: MFCD01862660
• PubChem SID: 160973361
• PubChem CID: 2778413

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6995902
• LogD (pH = 7.4): 2.6995902
• Log P: 2.6995902
• 摩尔折射率: 41.0905 cm^3
• 极化性: 14.672482 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 36-38°C; 37-38°C; 38 - 40°C
• 沸点: 74-76°C/0.8mm
• 疏水性(logP): 1.801

安全信息

• 保存注意事项: Harmful/Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%