2-[4-(4-fluorobenzoyl)phenyl]-2-phenylacetonitrile

• ChemBase编号: 100641
• 分子式: C21H14FNO
• 平均质量: 315.3403632
• 单一同位素质量: 315.10594229
• SMILES: O=C(c1ccc(cc1)C(c1ccccc1)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H14FNO/c22-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)20(14-23)15-4-2-1-3-5-15/h1-13,20H
• InChIKey: QJMRRCCYVJFYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorobenzoyl)phenyl]-2-phenylacetonitrile
• IUPAC传统名: 2-[4-(4-fluorobenzoyl)phenyl]-2-phenylacetonitrile
• 别名: 2-[4-(4-Fluorobenzoyl)phenyl]-2-phenylacetonitrile 97%

登记号

• MDL号: MFCD00231980
• PubChem SID: 162087379
• PubChem CID: 2774429

理论计算性质

• Acid pKa: 12.957127
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9477882
• LogD (pH = 7.4): 4.947787
• Log P: 4.9477882
• 摩尔折射率: 91.8063 cm^3
• 极化性: 34.738834 Å^3
• 极化表面积: 40.86 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: 88-91°C

安全信息

• 保存注意事项: Irritant