benzyl 2-(triphenyl-λ5-phosphanylidene)acetate

• ChemBase编号: 148623
• 分子式: C27H23O2P
• 平均质量: 410.444081
• 单一同位素质量: 410.14356661
• SMILES: c1ccc(cc1)COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23O2P/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/h1-20,22H,21H2
• InChIKey: INKMLGJBBDRIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(triphenyl-λ^5-phosphanylidene)acetate
• IUPAC传统名: benzyl 2-(triphenyl-λ^5-phosphanylidene)acetate
• 别名: 苄基(三苯基膦)乙酸酯; (Benzyloxycarbonylmethylene)triphenylphosphorane; 2-(Triphenylphosphoranylidene)acetic acid phenylmethyl ester; Benzyl(triphenylphosphoranylidene)acetate; benzyl 2-(triphenyl-$l^{5}-phosphanylidene)acetate; Benzyl 2-(triphenylphosphoranylidene)acetate

登记号

• CAS号: 15097-38-8
• MDL号: MFCD00191787
• PubChem SID: 162242798; 24866098
• PubChem CID: 3862746

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.6722
• LogD (pH = 7.4): 7.6722
• Log P: 7.6722
• 摩尔折射率: 123.0617 cm^3
• 极化性: 48.39908 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: false

分子性质

理化性质

• 熔点: 120-122 °C(lit.); 122 - 124°C
• 疏水性(logP): 7.901

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 95+%; 97%
• 线性分子式: (C6H5)3P=CHCO2CH2C6H5

详细说明

Sigma Aldrich - 419206

包装
5, 25 g in glass bottle
Application
Reactant for:
• Tributylphosphine-mediated vinylogous Wittig reactions1
• Synthesis of 1,2-dioxanes for antitrypanosomal activity2
• Organocatalytic Michael-type reactions / Wittig reactions of phosphorus ylides and unsaturated ketones3
• Stereoselective phosphine-catalyzed cycloaddition to form spirocyclopenteneoxindoles4
• Enantioselective synthesis of pantothenic acid5
• Preparation of phosphorus ylides from phosphoranes and acetic anhydride6