4-phenyloxane-4-carboxylic acid

• ChemBase编号: 30904
• 分子式: C12H14O3
• 平均质量: 206.23776
• 单一同位素质量: 206.09429431
• SMILES: C1(C(=O)O)(c2ccccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: BWHJLSRDMNLSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyloxane-4-carboxylic acid
• IUPAC传统名: 4-phenyloxane-4-carboxylic acid
• 别名: 4-phenyltetrahydropyran-4-carboxylic acid; 4-Carboxy-4-phenyloxane; 4-Carboxy-4-phenyltetrahydro-2H-pyran; (4-Carboxytetrahydro-2H-pyran-4-yl)benzene; 4-Phenyltetrahydro-2H-pyran-4-carboxylic acid; 4-Phenyl-tetrahydro-pyran-4-carboxylic acid

登记号

• CAS号: 182491-21-0
• MDL号: MFCD00085758
• PubChem SID: 160994211
• PubChem CID: 4138553

理论计算性质

• Acid pKa: 4.354502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7137657
• LogD (pH = 7.4): -1.0351735
• Log P: 1.8874784
• 摩尔折射率: 55.9904 cm^3
• 极化性: 21.854301 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128 - 130°C
• 分配系数: 2.471
• 疏水性(logP): 1.036

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%
• 分类: Derivatives & analogs of Natural Compounds