2-pentamethylbenzoylbenzoyl chloride

• ChemBase编号: 80872
• 分子式: C19H19ClO2
• 平均质量: 314.80596
• 单一同位素质量: 314.10735753
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1C(=O)Cl
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)c1ccccc1C(=O)Cl
• InChI: InChI=1S/C19H19ClO2/c1-10-11(2)13(4)17(14(5)12(10)3)18(21)15-8-6-7-9-16(15)19(20)22/h6-9H,1-5H3
• InChIKey: USBANWCHROMYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-pentamethylbenzoylbenzoyl chloride
• IUPAC传统名: 2-pentamethylbenzoylbenzoyl chloride
• 别名: 2-(2,3,4,5,6-pentamethylbenzoyl)benzene-1-carbonyl chloride

登记号

• MDL号: MFCD00118715
• PubChem SID: 162067991
• PubChem CID: 2776694

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.1906185
• LogD (pH = 7.4): 6.1906185
• Log P: 6.1906185
• 摩尔折射率: 92.9542 cm^3
• 极化性: 34.539818 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false