7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid

• ChemBase编号: 268713
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: c1(c(c2OC(Cc2cc1)(C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1O)OC(C2)(C)C
• InChI: InChI=1S/C11H12O4/c1-11(2)5-6-3-4-7(10(13)14)8(12)9(6)15-11/h3-4,12H,5H2,1-2H3,(H,13,14)
• InChIKey: MJCBKUXTTVIVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
• IUPAC传统名: 7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
• 别名: 7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid

登记号

• MDL号: MFCD11203619
• PubChem SID: 164324623
• PubChem CID: 29078107

理论计算性质

• Acid pKa: 2.7058105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16491736
• LogD (pH = 7.4): -0.944099
• Log P: 2.5566323
• 摩尔折射率: 54.1249 cm^3
• 极化性: 20.546387 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.408

产品相关信息

• 纯度: 95%