methyl 4-formylbenzoate

• ChemBase ID: 68235
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formylbenzoate
• IUPAC Traditional name: methyl 4-formylbenzoate
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6892251
• LogD (pH = 7.4): 1.6892251
• Log P: 1.6892251
• Molar Refractivity: 44.6673 cm^3
• Polarizability: 16.65626 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; methanol: soluble0.1 g/mL, clear
• Apperance: White Solid
• Melting Point: 59-63 °C; 59-63 °C(lit.); 59-63°C; 60 - 62°C; 60-63°C; 61-63°C
• Boiling Point: 264-266°C; 265 °C(lit.); 265°C
• Flash Point: 128 °C; 128°C; 128°C(262°F); 262.4 °F
• Density: 1.2; 1.200
• Hydrophobicity(logP): 1.688

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• German water hazard class: 2
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 95%; 95+%; 97%; 98%; 98+%; 99%
• Grade: technical
• Linear Formula: HCOC6H4CO2CH3

DETAILS

Sigma Aldrich - 244740

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - F697410

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

REFERENCES

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