ethyl 3-(4-fluorophenyl)-3-oxopropanoate

• ChemBase编号: 100522
• 分子式: C11H11FO3
• 平均质量: 210.2016432
• 单一同位素质量: 210.06922243
• SMILES: O=C(CC(=O)c1ccc(cc1)F)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: SJUXLKYJKQBZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-fluorophenyl)-3-oxopropanoate
• IUPAC传统名: ethyl 3-(4-fluorophenyl)-3-oxopropanoate
• 别名: 对氟苯甲酰乙酸乙酯; (4-氟苯甲酰)乙酸乙酯; Ethyl (4-fluorobenzoyl)acetate; Ethyl 3-(4-fluorophenyl)-3-oxopropanoate; (p-Fluorobenzoyl)acetic acid ethyl ester; 4-Fluoro-β-oxobenzenepropanoic acid ethyl ester; Ethyl 3-(4-fluorophenyl)-3-oxopropionate; Ethyl 4-fluorobenzoylacetate; Ethyl (4-fluorobenzoyl)acetate

登记号

• CAS号: 1999-00-4
• MDL号: MFCD03093631
• PubChem SID: 162087400; 24848775
• PubChem CID: 2758844

理论计算性质

• Acid pKa: 10.536779
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0685217
• LogD (pH = 7.4): 2.0682092
• Log P: 2.0685258
• 摩尔折射率: 52.539 cm^3
• 极化性: 20.080389 Å^3
• 极化表面积: 43.37 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

• 沸点: 117-120 °C(lit.)
• 密度: 1.174 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5040(lit.)
• 疏水性(logP): 2.1

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%
• 线性分子式: FC6H4COCH2CO2C2H5

详细说明

Sigma Aldrich - 146293

包装
1, 5 g in glass bottle
Application
Reactant used as a precursor in:
• Condensation reactions with diamines via C-C bond cleavage for synthesis of benzimidazoles and perimidines1 for possible use as antimalarial treatments2
• Base-promoted domino Michael addition / cyclization / elimination reactions for synthesis of hydroxybenzophenones3
• Oxidative cross-coupling with indoles via dioxygen activation4
• Cyclization of keto esters for synthesis of pyrones5
• Lewis base catalyzed hydrosilylation for synthesis of α-acetoxy β-amino acid derivatives6
• Conia-ene reactions for synthesis of methylenecyclopentane derivatives7