2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one

• ChemBase编号: 813109
• 分子式: C12H13F3O
• 平均质量: 230.2262296
• 单一同位素质量: 230.0918497
• SMILES: C(C(=O)c1c(c(c(c(c1)C)C)C)C)(F)(F)F
• Canonical SMILES: Cc1cc(c(c(c1C)C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C12H13F3O/c1-6-5-10(11(16)12(13,14)15)9(4)8(3)7(6)2/h5H,1-4H3
• InChIKey: UFDHGEQYTVLOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(2,3,4,5-tetramethylphenyl)ethanone
• 别名: 2',3',4',5'-TETRAMETHYL-2,2,2-TRIFLUOROACETOPHENONE

登记号

• CAS号: 886371-40-0

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7169075
• LogD (pH = 7.4): 4.7169075
• Log P: 4.7169075
• 摩尔折射率: 57.6358 cm^3
• 极化性: 20.386662 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

产品相关信息

• 纯度: 98%