methyl 4-formylbenzoate

• ChemBase编号: 68235
• 分子式: C9H8O3
• 平均质量: 164.15802
• 单一同位素质量: 164.04734412
• SMILES: C(=O)(c1ccc(cc1)C=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
• InChIKey: FEIOASZZURHTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-formylbenzoate
• IUPAC传统名: methyl 4-formylbenzoate
• 别名: 4-甲醛-苯甲酸甲酯; 4-甲酰基苯甲酸甲酯; 4-甲醛苯甲酸甲酯; 对甲酰基苯甲酸甲酯; Methyl 4-formylbenzoate; Terephthalaldehydic Acid Methyl Ester; 4-Carbomethoxybenzaldehyde; 4-Carboxybenzaldehyde Methyl Ester; 4-Formylbenzoic Acid Methyl Ester; Methyl 4-formylbenzoate; Methyl p-Formylbenzoate; NSC 28459; Para(methoxycarbonyl)benzaldehyde; p-(Methoxycarbonyl)benzaldehyde; p-Carbomethoxybenzaldehyde; p-Formylbenzoic Acid Methyl Ester; 4-Formylbenzoic Acid Methyl Ester; 4-Methoxycarbonylbenzaldehyde; Methyl benzaldehyde-4-carboxylate; Methyl terephthalaldehydate; Methyl 4-formylbenzoate; 4-(Methoxycarbonyl)benzaldehyde

登记号

• CAS号: 1571-08-0
• EC号: 216-385-5
• MDL号: MFCD00006950
• Beilstein号: 775895
• PubChem SID: 24854699; 162033967
• PubChem CID: 15294

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6892251
• LogD (pH = 7.4): 1.6892251
• Log P: 1.6892251
• 摩尔折射率: 44.6673 cm^3
• 极化性: 16.65626 Å^3
• 极化表面积: 43.37 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

• 溶解度: Chloroform; methanol: soluble0.1 g/mL, clear
• 外观: White Solid
• 熔点: 59-63 °C; 59-63 °C(lit.); 59-63°C; 60 - 62°C; 60-63°C; 61-63°C
• 沸点: 264-266°C; 265 °C(lit.); 265°C
• 闪点: 128 °C; 128°C; 128°C(262°F); 262.4 °F
• 密度: 1.2; 1.200
• 疏水性(logP): 1.688

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 德国WGK号: 2
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥90% (HPLC); 95%; 95+%; 97%; 98%; 98+%; 99%
• 级别: technical
• 线性分子式: HCOC6H4CO2CH3

详细说明

Sigma Aldrich - 244740

包装
5, 25 g in glass bottle

Toronto Research Chemicals - F697410

4-Formylbenzoic Acid Methyl Ester is a benzoic acid derivative with antioxidant activity.

参考文献

• Conde, E. et al.: Food Chem., 114, 806 (2009)