2-[4-(4-fluorobenzoyl)phenyl]-2-(4-methylphenyl)acetonitrile

• ChemBase编号: 100637
• 分子式: C22H16FNO
• 平均质量: 329.3669432
• 单一同位素质量: 329.12159236
• SMILES: O=C(c1ccc(cc1)C(c1ccc(cc1)C)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccc(cc1)C)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H16FNO/c1-15-2-4-16(5-3-15)21(14-24)17-6-8-18(9-7-17)22(25)19-10-12-20(23)13-11-19/h2-13,21H,1H3
• InChIKey: GUKLNCCRZXVGHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00792166
• PubChem SID: 162087881
• PubChem CID: 2774427

理论计算性质

• Acid pKa: 13.113081
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.46121
• LogD (pH = 7.4): 5.461209
• Log P: 5.46121
• 摩尔折射率: 96.8475 cm^3
• 极化性: 36.50424 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: false

分子性质

理化性质

• 熔点: 93-95°C

安全信息

• 保存注意事项: Irritant