(2-ethoxy-2-oxoethyl)triphenylphosphanium chloride

• ChemBase编号: 74862
• 分子式: C22H22ClO2P
• 平均质量: 384.835641
• 单一同位素质量: 384.10459425
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C22H22O2P.ClH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
• InChIKey: DJGHVEPNEJKZBF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-2-oxoethyl)triphenylphosphanium chloride
• IUPAC传统名: (2-ethoxy-2-oxoethyl)triphenylphosphanium chloride
• 别名: (乙氧基羰基甲基)三苯基氯化膦; (Carboethoxymethyl)triphenylphosphonium chloride; Ethyl (triphenylphosphonio)acetate chloride; (Ethoxycarbonylmethyl)triphenylphosphonium chloride; (2-Ethoxy-2-oxoethyl)triphenylphosphonium chloride; (Ethoxycarbonylmethyl)triphenylphosphonium chloride

登记号

• CAS号: 17577-28-5
• EC号: 241-548-2
• MDL号: MFCD00011746
• Beilstein号: 3924139
• PubChem SID: 24845340; 162039780
• PubChem CID: 87159

理论计算性质

• Acid pKa: 19.34738
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4009204
• LogD (pH = 7.4): 4.4009204
• Log P: 4.4009204
• 摩尔折射率: 102.9219 cm^3
• 极化性: 40.63268 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120-123 °C (dec.); 120-123 °C(lit.); ca 145°C dec.

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic/Store at 2-8°C
• 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: 是
• 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: ≥90% (AT); 97%
• 级别: technical
• 线性分子式: CH3CH2OCOCH2P(Cl)(C6H5)3

详细说明

Sigma Aldrich - 02615

Other Notes
制备 Wittig 试剂的原料6,7,8
Application
Reactant for:
• Preparation of disubstituted tetrahydrofurans as selective serotonin re-uptake inhibitors for the treatment of depression1
• Ring-opening reactions with Wittig reagents2
• Enantioselective total synthesis of the phytotoxic lactone herbarumin III via Keck′s asymmetric allylation and Sharpless epoxidation3
• Synthesis of fluorobenzofurans via microwave-assisted tandem intramolecular Wittig and Claisen rearrangement reactions4
• Preparation of phosphonium derivatives of coumarin5