2-(4-bromophenoxy)-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

• ChemBase编号: 192035
• 分子式: C15H13BrO4
• 平均质量: 337.16532
• 单一同位素质量: 335.9997209
• SMILES: c1(c(c(c(cc1)O)C)O)C(=O)COc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)OCC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C15H13BrO4/c1-9-13(17)7-6-12(15(9)19)14(18)8-20-11-4-2-10(16)3-5-11/h2-7,17,19H,8H2,1H3
• InChIKey: DGVMKFPLGFFIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromophenoxy)-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(4-bromophenoxy)-1-(2,4-dihydroxy-3-methylphenyl)ethanone

登记号

• PubChem SID: 164247945
• PubChem CID: 906037

理论计算性质

• Acid pKa: 8.224897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3720284
• LogD (pH = 7.4): 4.312682
• Log P: 4.3728404
• 摩尔折射率: 79.0487 cm^3
• 极化性: 30.142637 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds