[(6-methyl-2-oxo-2H-chromen-4-yl)methyl]triphenylphosphanium chloride

• ChemBase编号: 80902
• 分子式: C29H24ClO2P
• 平均质量: 470.926421
• 单一同位素质量: 470.12024432
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1cc(=O)oc2c1cc(cc2)C.[Cl-]
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)o2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C29H24O2P.ClH/c1-22-17-18-28-27(19-22)23(20-29(30)31-28)21-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
• InChIKey: FODDXVCTRSGKLJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(6-methyl-2-oxo-2H-chromen-4-yl)methyl]triphenylphosphanium chloride
• IUPAC传统名: [(6-methyl-2-oxochromen-4-yl)methyl]triphenylphosphanium chloride
• 别名: [(6-methyl-2-oxo-2H-chromen-4-yl)methyl](triphenyl)phosphonium chloride

登记号

• MDL号: MFCD01569950
• PubChem SID: 162068021
• PubChem CID: 2776725

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.4617724
• LogD (pH = 7.4): 6.4617724
• Log P: 6.4617724
• 摩尔折射率: 131.6064 cm^3
• 极化性: 51.10679 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false