1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 266852
• 分子式: C12H14O3
• 平均质量: 206.23776
• 单一同位素质量: 206.09429431
• SMILES: C1(CC1)(c1cc(c(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1C)C1(CC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-8-3-4-9(7-10(8)15-2)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: WHSRBWOFSUGSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
• 别名: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD08443417
• PubChem SID: 164322762
• PubChem CID: 16770133

理论计算性质

• Acid pKa: 4.183538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2677416
• LogD (pH = 7.4): -0.44257075
• Log P: 2.6020188
• 摩尔折射率: 56.1433 cm^3
• 极化性: 21.762878 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127 - 129°C
• 疏水性(logP): 2.176

产品相关信息

• 纯度: 95%