[2-(benzyloxy)-2-oxoethyl]triphenylphosphanium bromide

• ChemBase编号: 148569
• 分子式: C27H24BrO2P
• 平均质量: 491.356021
• 单一同位素质量: 490.06972864
• SMILES: c1ccc(cc1)COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.[Br-]
• InChI: InChI=1S/C27H24O2P.BrH/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
• InChIKey: AVQABZVTPWROCF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(benzyloxy)-2-oxoethyl]triphenylphosphanium bromide
• IUPAC传统名: [2-(benzyloxy)-2-oxoethyl]triphenylphosphanium bromide
• 别名: (苄氧羰基甲基)三苯基溴化膦; (Benzyloxycarbonylmethyl)triphenylphosphonium bromide

登记号

• CAS号: 78385-36-1
• MDL号: MFCD00191780
• PubChem SID: 162242744; 24866100
• PubChem CID: 11214019

理论计算性质

• Acid pKa: 19.348608
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.7685857
• LogD (pH = 7.4): 5.7685857
• Log P: 5.7685857
• 摩尔折射率: 122.7859 cm^3
• 极化性: 48.41347 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 124 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 线性分子式: C6H5CH2O2CCH2P(C6H5)3Br

详细说明

Sigma Aldrich - 419230

包装
10 g in glass bottle
Application
Reactant for:
• Atypical aza-Morita-Baylis-Hillman mechanism1
• Thermal decomposition2
• Double aza-Michael reaction3
• Cyclodextrin derivatives4
• Stereoselective preparation of α,β-unsaturated carbonyl compounds via stereoselective Wittig olefination with aldehydes under solventless conditions or ultrasonication5
• Synthesis of [difluoro(alkenylphenyl)methyl]phosphonic acids on non-crosslinked polystyrene as inhibitors of PTP-1B via Wittig reaction6