ethyl 3-(2-methoxyphenyl)-3-oxopropanoate

• ChemBase编号: 152843
• 分子式: C12H14O4
• 平均质量: 222.23716
• 单一同位素质量: 222.08920893
• SMILES: CCOC(=O)CC(=O)c1ccccc1OC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1OC
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h4-7H,3,8H2,1-2H3
• InChIKey: KROPYAVVJDXRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyphenyl)-3-oxopropanoate
• IUPAC传统名: ethyl 3-(2-methoxyphenyl)-3-oxopropanoate
• 别名: (2-甲氧基苯甲酰)乙酸乙酯; 3-(2-Methoxyphenyl)-3-oxopropanoic acid ethyl ester; Ethyl (o-methoxybenzoyl)acetate; Ethyl 3-(2-methoxyphenyl)-3-oxopropanoate; Ethyl 3-(2-methoxyphenyl)-3-oxopropionate; Ethyl (2-methoxybenzoyl)acetate

登记号

• CAS号: 41607-95-8
• MDL号: MFCD01311633
• PubChem SID: 24879798; 162246986
• PubChem CID: 2759695

理论计算性质

• Acid pKa: 10.465346
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7681478
• LogD (pH = 7.4): 1.7677794
• Log P: 1.7681525
• 摩尔折射率: 58.7858 cm^3
• 极化性: 22.892557 Å^3
• 极化表面积: 52.6 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

• 沸点: 259-260 °C(lit.)
• 密度: 1.144 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5320(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• 线性分子式: CH3OC6H4COCH2CO2CH2H3C

详细说明

Sigma Aldrich - 559121

包装
1 g in glass bottle
Application
Reactant for:
• Preparation of N-allyl/propargyl enamine carboxylates1
• Enantioselective ruthenium-catalyzed hydrogenation2
• Hydrosilylation reactions catalyzed by chiral BINAM N-heterocyclic carbene rhodium complex3
• Preparation of potential herbicidal agents4