(2-methoxy-2-oxoethyl)triphenylphosphanium bromide

• ChemBase编号: 74873
• 分子式: C21H20BrO2P
• 平均质量: 415.260061
• 单一同位素质量: 414.03842851
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)OC.[Br-]
• Canonical SMILES: COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
• InChIKey: VCWBQLMDSMSVRL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-methoxy-2-oxoethyl)triphenylphosphanium bromide
• IUPAC传统名: (2-methoxy-2-oxoethyl)triphenylphosphanium bromide
• 别名: (甲氧基羰基甲基)三苯基溴化鏻; 羧甲氧基甲基三苯溴化磷; 甲氧甲酰基甲基三苯基溴化膦; Methyl (triphenylphosphonio)acetate bromide; (Methoxycarbonylmethyl)triphenylphosphonium bromide; NSC 136109; (Carbomethoxymethyl)triphenylphosphonium bromide; (Methoxycarbonylmethyl)triphenylphosphonium bromide; (2-Methoxy-2-oxoethyl)triphenylphosphonium bromide

登记号

• CAS号: 1779-58-4
• EC号: 217-222-0
• MDL号: MFCD00011801
• Beilstein号: 3812975
• PubChem SID: 162039791; 24855683
• PubChem CID: 2733211

理论计算性质

• Acid pKa: 19.026976
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.044112
• LogD (pH = 7.4): 4.044112
• Log P: 4.044112
• 摩尔折射率: 98.1733 cm^3
• 极化性: 38.78681 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 165-170 °C (dec.)(lit.); 165-170°C°C; ca 163°C dec.

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)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (AT); 95+%; 98%; 98+%
• 级别: purum
• 线性分子式: CH3OCOCH2P(Br)(C6H5)3

详细说明

Sigma Aldrich - 259063

包装
50, 250 g in poly bottle
Application
Reactant for synthesis of:
• GSK-3 inhibitors using theWittig reaction1
• Substituted furanones for antifungal and cytostatic activities2
• Photochromic dithienylethene derivatives3
• Gem-diiodoalkanes containing allylic alcohols4
• Highly substituted cyclopentenes and brazilanes via Au-catalyzed deoxygenative Nazarov cyclization5Reactant for:
• Asymmetric hydrogenation of α,β-unsaturated ester-phosphonates6
• Studies of thermal decomposition of phosphonium alkyl ester salts7

Sigma Aldrich - 64939

Application
Reactant for synthesis of:
• GSK-3 inhibitors using theWittig reaction1
• Substituted furanones for antifungal and cytostatic activities2
• Photochromic dithienylethene derivatives3
• Gem-diiodoalkanes containing allylic alcohols4
• Highly substituted cyclopentenes and brazilanes via Au-catalyzed deoxygenative Nazarov cyclization5Reactant for:
• Asymmetric hydrogenation of α,β-unsaturated ester-phosphonates6
• Studies of thermal decomposition of phosphonium alkyl ester salts7