2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase编号: 9517
• 分子式: C10H5F6N
• 平均质量: 253.1438192
• 单一同位素质量: 253.03261849
• SMILES: c1c(cc(c(c1)CC#N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-2-1-6(3-4-17)8(5-7)10(14,15)16/h1-2,5H,3H2
• InChIKey: BJEJFFSIEUOCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC传统名: 2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile
• 别名: 2,4-Bis(trifluoromethyl)phenylacetonitrile; 2,4-Bis(trifluoromethyl)phenylacetonitrile 98%

登记号

• CAS号: 201789-28-8
• MDL号: MFCD00042490
• PubChem SID: 160972824
• PubChem CID: 2736175

理论计算性质

• Acid pKa: 12.878638
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.42464
• LogD (pH = 7.4): 3.4246385
• Log P: 3.42464
• 摩尔折射率: 48.2923 cm^3
• 极化性: 16.654655 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false