2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile

• ChemBase编号: 100212
• 分子式: C14H8ClF3N2O
• 平均质量: 312.6743296
• 单一同位素质量: 312.02772523
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-20-13(12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2
• InChIKey: VAYDRKDLUFLJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile
• IUPAC传统名: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile
• 别名: 4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yloxy]phenylacetonitrile 97%

登记号

• MDL号: MFCD00172779
• PubChem SID: 162086433
• PubChem CID: 2773895

理论计算性质

• Acid pKa: 14.078032
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0279083
• LogD (pH = 7.4): 4.0279083
• Log P: 4.0279083
• 摩尔折射率: 71.5208 cm^3
• 极化性: 26.398037 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86-88°C

安全信息

• 保存注意事项: Irritant