(2,2-dichlorocyclopropyl)(4-methylphenyl)methanone

• ChemBase编号: 79971
• 分子式: C11H10Cl2O
• 平均质量: 229.1025
• 单一同位素质量: 228.0108703
• SMILES: ClC1(C(C1)C(=O)c1ccc(cc1)C)Cl
• Canonical SMILES: O=C(C1CC1(Cl)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C11H10Cl2O/c1-7-2-4-8(5-3-7)10(14)9-6-11(9,12)13/h2-5,9H,6H2,1H3
• InChIKey: ZRLYUJGXCPMEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone
• IUPAC传统名: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone
• 别名: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone

登记号

• MDL号: MFCD00218857
• PubChem SID: 162044734
• PubChem CID: 2775676

理论计算性质

• Acid pKa: 12.457104
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5624304
• LogD (pH = 7.4): 3.5624266
• Log P: 3.5624304
• 摩尔折射率: 59.0696 cm^3
• 极化性: 22.46272 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true