ethyl 5-formylfuran-2-carboxylate

• ChemBase ID: 286470
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(oc(cc1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)C=O
• InChI: InChI=1S/C8H8O4/c1-2-11-8(10)7-4-3-6(5-9)12-7/h3-5H,2H2,1H3
• InChIKey: FPNANULSSQHZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formylfuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-formylfuran-2-carboxylate
• Synonyms: ethyl 5-formylfuran-2-carboxylate

Database IDs

• MDL Number: MFCD15144098
• PubChem SID: 180672001
• PubChem CID: 15589950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0262809
• LogD (pH = 7.4): 1.0262809
• Log P: 1.0262809
• Molar Refractivity: 41.6843 cm^3
• Polarizability: 15.471203 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%