4-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase编号: 50947
• 分子式: C7H3F3N2
• 平均质量: 172.1073296
• 单一同位素质量: 172.02483277
• SMILES: C(c1cc(C#N)ncc1)(F)(F)F
• Canonical SMILES: N#Cc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)5-1-2-12-6(3-5)4-11/h1-3H
• InChIKey: CNUSUSDRUJDLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC传统名: 4-(trifluoromethyl)pyridine-2-carbonitrile
• 别名: 4-(Trifluoromethyl)picolinonitrile; 4-(Trifluoromethyl)picolinonitrile; 2-Cyano-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)pyridine-2-carbonitrile; 4-(Trifluoromethyl)-2-pyridinecarbonitrile

登记号

• CAS号: 936841-69-9
• MDL号: MFCD09038236
• PubChem SID: 162055710
• PubChem CID: 20310453

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8753612
• LogD (pH = 7.4): 1.8753682
• Log P: 1.8753684
• 摩尔折射率: 35.2244 cm^3
• 极化性: 12.59137 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

• 沸点: 58 - 60 °C @ 1mm Hg; 58-60°C/1.5mm; 58-60°C@1.5mm

安全信息

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

产品相关信息

• 纯度: >95%; 95+%