methyl furan-3-carboxylate

• ChemBase ID: 796847
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: o1cc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cocc1
• InChI: InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
• InChIKey: ZKHQSQYLKSSYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl furan-3-carboxylate
• IUPAC Traditional name: methyl furan-3-carboxylate
• Synonyms: Methyl furan-3-carboxylate

Database IDs

• CAS Number: 13129-23-2

CALCULATED PROPERTIES

• Molar Refractivity: 30.5967 cm^3
• Polarizability: 11.689595 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1169683
• LogD (pH = 7.4): 1.1169683
• Log P: 1.1169683

PROPERTIES

Product Information

• Purity: 97%