2-[(cyclohexyloxy)carbonyl]benzoic acid

• ChemBase编号: 174721
• 分子式: C14H16O4
• 平均质量: 248.27444
• 单一同位素质量: 248.10485899
• SMILES: c1ccc(c(c1)C(=O)OC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)OC1CCCCC1
• InChI: InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
• InChIKey: PMDKYLLIOLFQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclohexyloxy)carbonyl]benzoic acid
• IUPAC传统名: 2-[(cyclohexyloxy)carbonyl]benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid 1-Cyclohexyl Ester; Phthalic Acid Cyclohexyl Ester; Phthalic Acid Monocyclohexyl Ester; Cyclohexyl Hydrogen Phthalate; MCHP; Monocyclohexyl Phthalate

登记号

• CAS号: 7517-36-4
• PubChem SID: 164230631
• PubChem CID: 165618

理论计算性质

• Acid pKa: 3.083812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0479578
• LogD (pH = 7.4): -0.030179437
• Log P: 3.433576
• 摩尔折射率: 66.3537 cm^3
• 极化性: 25.57711 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 89-91°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M526600

Dicyclohexyl Phthalate (DCHP) metabolite.

参考文献

• Okubo, T., et al.: Biol. Pharm. Bull., 26, 1219 (2003)
• Silva, M., et al.: J. Anal. Toxicol., 29, 819 (2003)
• Matsumoto, M., et al.: Reg. Toxicol. Pharmacol., 50, 37 (2003)