methyl 5-formylfuran-2-carboxylate

• ChemBase ID: 256996
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: c1(oc(cc1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)C=O
• InChI: InChI=1S/C7H6O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-4H,1H3
• InChIKey: KDPOOUQFAUOHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-formylfuran-2-carboxylate
• Synonyms: methyl 5-formyl-2-furoate

Database IDs

• CAS Number: 5904-71-2
• MDL Number: MFCD06803263
• PubChem SID: 164312906
• PubChem CID: 12283779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6694729
• LogD (pH = 7.4): 0.6694729
• Log P: 0.6694729
• Molar Refractivity: 36.9357 cm^3
• Polarizability: 13.657147 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%