3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase编号: 39602
• 分子式: C7H2ClF3N2
• 平均质量: 206.5523896
• 单一同位素质量: 205.98586041
• SMILES: c1(cnc(c(c1)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
• InChIKey: FUPKVFJSGNZICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC传统名: 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile
• 别名: 2-Cyano-3-chloro-5-(trifluoromethyl)pyridine; 3-Chloro-5-(trifluoromethyl)pyridine-2-carbonitrile; 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbonitrile; 3-Chloro-5-(trifluoromethyl)picolinonitrile

登记号

• CAS号: 80194-70-3
• MDL号: MFCD00664066
• PubChem SID: 161002909
• PubChem CID: 1473374

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.479413
• LogD (pH = 7.4): 2.479413
• Log P: 2.479413
• 摩尔折射率: 40.0292 cm^3
• 极化性: 14.633156 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: Oil
• 沸点: 90°C/11mm

安全信息

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

产品相关信息

• 纯度: >95%; 95+%