3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase编号: 191931
• 分子式: C16H11BrO3
• 平均质量: 331.16074
• 单一同位素质量: 329.98915621
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11BrO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: XXHWHHKTAAYCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-bromophenyl)-7-hydroxy-2-methylchromen-4-one
• 别名: 3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

登记号

• CAS号: 610758-58-2
• MDL号: MFCD01547600
• PubChem SID: 164247841
• PubChem CID: 5408502

理论计算性质

• Acid pKa: 6.4695663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9609032
• LogD (pH = 7.4): 3.0512147
• Log P: 4.0048285
• 摩尔折射率: 81.163 cm^3
• 极化性: 30.468714 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds