(2-oxopropyl)triphenylphosphanium bromide

• ChemBase编号: 74879
• 分子式: C21H20BrOP
• 平均质量: 399.260661
• 单一同位素质量: 398.04351389
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)C.[Br-]
• Canonical SMILES: CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
• InChIKey: KZBWHCFTAAHIJJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-oxopropyl)triphenylphosphanium bromide
• IUPAC传统名: (2-oxopropyl)triphenylphosphanium bromide
• 别名: 丙酮基三苯基溴化膦; (2-Oxopropyl)triphenylphosphonium bromide; Acetonyltriphenylphosphonium bromide

登记号

• CAS号: 2236-01-3
• EC号: 218-796-5
• MDL号: MFCD00051863
• Beilstein号: 3802148
• PubChem SID: 162039797
• PubChem CID: 638158

理论计算性质

• Acid pKa: 18.218384
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2278438
• LogD (pH = 7.4): 4.2278438
• Log P: 4.2278438
• 摩尔折射率: 96.9553 cm^3
• 极化性: 38.132767 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 226-227°C

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98+%

参考文献

• Wittig intermediate for formation of methyl alkenyl ketones. Efficient catalyst for protection and deprotection of alcohols, e.g. THP ethers are formed rapidly in DCM and cleaved in MeOH: Tetrahedron Lett., 40, 2389 (1999). Reagent for the acylation of alcohols, phenols, thiols and amines, and for 1,1-diacylation of alkdehydes under solvent-free conditions: Eur. J. Org. Chem., 2782 (2005).