(2-oxopropyl)triphenylphosphanium chloride

• ChemBase编号: 74880
• 分子式: C21H20ClOP
• 平均质量: 354.809661
• 单一同位素质量: 354.09402957
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)C.[Cl-]
• Canonical SMILES: CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C21H20OP.ClH/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: XAMZZEBAJZJERT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-oxopropyl)triphenylphosphanium chloride
• IUPAC传统名: (2-oxopropyl)triphenylphosphanium chloride
• 别名: 丙酮基三苯基氯化鏻; 乙酰甲基三苯基氯化膦; 丙酮基三苯基氯化膦; (2-Oxopropyl)triphenylphosphonium chloride; 2-Oxopropyltriphenylphosphonium chloride; Acetonyltriphenylphosphonium chloride; Acetonyltriphenylphosphonium chloride; 2-Oxopropyltriphenylphosphonium chloride

登记号

• CAS号: 1235-21-8
• EC号: 214-974-1
• MDL号: MFCD00011813
• Beilstein号: 3922783
• PubChem SID: 24849718; 162039798
• PubChem CID: 196994

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: 243-245 °C(lit.); 244-248°C

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic
• RTECS编号: TA1841000
• 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: 26-37
• 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: CH3COCH2P(Cl)(C6H5)3

详细说明

Sigma Aldrich - 158070

包装
25 g in poly bottle
Application
Used to investigate the antimycobacterial activities of Me alkenyl quinolones1Reactant for synthesis of:
• Unsaturated esters and ketones containing multiple aromatic and heteroaromatic rings using Suzuki coupling - Wittig olefination2
• Fused oxygen and nitrogen heterocycles via regioselective cyclocondensation3 Reactant for Wittig olefinations4