(benzoyloxy)(methyl)azanium chloride

• ChemBase编号: 140148
• 分子式: C8H10ClNO2
• 平均质量: 187.6235
• 单一同位素质量: 187.04000625
• SMILES: C[NH2+]OC(=O)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)O[NH2+]C.[Cl-]
• InChI: InChI=1S/C8H9NO2.ClH/c1-9-11-8(10)7-5-3-2-4-6-7;/h2-6,9H,1H3;1H
• InChIKey: FTCDQNQIGUCFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzoyloxy)(methyl)azanium chloride
• IUPAC传统名: (benzoyloxy)(methyl)azanium chloride
• 别名: N-羟基甲基氨基苯甲酸酯盐酸盐; N-甲基-O-苯基羟胺盐酸盐; Benzoic acid N-hydroxymethylamine ester hydrochloride; N-Methyl-O-benzoylhydroxylamine hydrochloride

登记号

• CAS号: 27130-46-7
• PubChem SID: 24885043; 162234392
• PubChem CID: 16218220

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6694922
• LogD (pH = 7.4): 1.68011
• Log P: 1.6802471
• 摩尔折射率: 52.7982 cm^3
• 极化性: 16.20861 Å^3
• 极化表面积: 42.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 133 °C (dec.)

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 线性分子式: (C6H5)CO2(NHCH3) HCl

详细说明

Sigma Aldrich - 669393

Application
用于醛和酮的 α-酰氧基化的试剂。对空气和湿度不敏感。4
Benzoylation Reagents Simple Tools for a-Oxygenation of Aldehydes and KetonesReactant for preparation of:
• NHC-catalyzed redox esterification and cycloaddition reactions1
• Pd/pyrrolidine-catalyzed Tsuji-Trost cyclization of aldehydes2
• α-acyloxy ketones via oxyacylation reaction3
包装
1, 5 g in glass bottle