4-bromo-2,6-dimethylphenyl acetate

• ChemBase编号: 312063
• 分子式: C10H11BrO2
• 平均质量: 243.09714
• 单一同位素质量: 241.99424159
• SMILES: c1(c(cc(cc1C)Br)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C10H11BrO2/c1-6-4-9(11)5-7(2)10(6)13-8(3)12/h4-5H,1-3H3
• InChIKey: ACPQEWQSYPPLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-bromo-2,6-dimethylphenyl acetate
• 别名: 4-bromo-2,6-dimethylphenyl acetate

登记号

• CAS号: 60041-68-1
• MDL号: MFCD00626903

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3761022
• LogD (pH = 7.4): 3.3761022
• Log P: 3.3761022
• 摩尔折射率: 54.8956 cm^3
• 极化性: 21.110117 Å^3
• 极化表面积: 26.3 Å^2