1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 95046
• 分子式: C9H6ClF3O
• 平均质量: 222.5915496
• 单一同位素质量: 222.00592715
• SMILES: O=C(c1c(cc(cc1)Cl)C)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
• InChIKey: SJBSFYVEKYGCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
• 别名: 1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone; 4'-Chloro-2'-methyl-2,2,2-trifluoroacetophenone 97%

登记号

• MDL号: MFCD06201807
• PubChem SID: 162081697
• PubChem CID: 2757718

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.780688
• LogD (pH = 7.4): 3.780688
• Log P: 3.780688
• 摩尔折射率: 47.317 cm^3
• 极化性: 17.189245 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