2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one

• ChemBase编号: 286408
• 分子式: C9H7ClF2O
• 平均质量: 204.6010864
• 单一同位素质量: 204.01534896
• SMILES: c1(c(cc(c(c1)C)F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(cc1F)F
• InChI: InChI=1S/C9H7ClF2O/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
• InChIKey: DVNXCBMHUAQZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethanone
• 别名: 2-chloro-1-(2,4-difluoro-5-methylphenyl)ethan-1-one

登记号

• MDL号: MFCD22056479
• PubChem SID: 180671939
• PubChem CID: 73994866

理论计算性质

• Acid pKa: 14.646046
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8670623
• LogD (pH = 7.4): 2.8670623
• Log P: 2.8670623
• 摩尔折射率: 46.688 cm^3
• 极化性: 17.182611 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

分子性质

理化性质

• 熔点: 80 - 82°C
• 疏水性(logP): 2.131

产品相关信息

• 纯度: 95%