2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase编号: 95048
• 分子式: C10H7ClF3NO
• 平均质量: 249.6168896
• 单一同位素质量: 249.01682619
• SMILES: N#CCc1c(c(cc(c1)OC(F)(F)F)C)Cl
• Canonical SMILES: N#CCc1cc(cc(c1Cl)C)OC(F)(F)F
• InChI: InChI=1S/C10H7ClF3NO/c1-6-4-8(16-10(12,13)14)5-7(2-3-15)9(6)11/h4-5H,2H2,1H3
• InChIKey: SIOIYZCFWDMUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC传统名: 2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• 别名: 2-Chloro-3-methyl-5-(trifluoromethoxy)phenylacetonitrile 98%

登记号

• MDL号: MFCD07777132
• PubChem SID: 162081699
• PubChem CID: 26596601

理论计算性质

• Acid pKa: 12.825748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2175207
• LogD (pH = 7.4): 4.217519
• Log P: 4.2175207
• 摩尔折射率: 49.2612 cm^3
• 极化性: 19.519531 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true