2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid

• ChemBase编号: 228268
• 分子式: C19H19O3P
• 平均质量: 326.326121
• 单一同位素质量: 326.1071811
• SMILES: C1(=C(C(=O)O)CCCC1)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1=C(CCCC1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19O3P/c20-19(21)17-13-7-8-14-18(17)23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,20,21)
• InChIKey: LHOSUMHJLFSJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid
• IUPAC传统名: 2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid
• 别名: 2-(Diphenyl-phosphinoyl)-cyclohex-1-enecarboxylic acid

登记号

• MDL号: MFCD06660551
• PubChem SID: 164284178
• PubChem CID: 3680316

理论计算性质

• Acid pKa: 3.30759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1442854
• LogD (pH = 7.4): -0.21311477
• Log P: 3.3256
• 摩尔折射率: 91.795 cm^3
• 极化性: 35.766354 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%