[(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide

• ChemBase编号: 173179
• 分子式: C29H30BrOP
• 平均质量: 505.425661
• 单一同位素质量: 504.12176421
• SMILES: c1(c(cc(c(c1C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C)OC)C.[Br-]
• Canonical SMILES: COc1cc(C)c(c(c1C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H30OP.BrH/c1-22-20-29(30-4)24(3)23(2)28(22)21-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;/h5-20H,21H2,1-4H3;1H/q+1;/p-1
• InChIKey: IYZVCXOMXVTXGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide
• IUPAC传统名: [(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide
• 别名: [(4-Methoxy-2,3,6-trimethylphenyl)methyl]triphenyl-phosphonium Bromide; (4-Methoxy-2,3,6-trimethylbenzyl)-triphenylphosphonium Bromide

登记号

• CAS号: 54486-05-4
• PubChem SID: 164229089
• PubChem CID: 20143869

理论计算性质

• Acid pKa: 18.443832
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.734857
• LogD (pH = 7.4): 7.734857
• Log P: 7.734857
• 摩尔折射率: 133.4206 cm^3
• 极化性: 51.830696 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: White Solid

安全信息

• 保存注意事项: At 00C.

详细说明

Toronto Research Chemicals - M271000

An intermediate in the synthesis of 13-cis-Acitretin.

参考文献

• Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)