methyl 4-formyl-7-methoxy-1-benzofuran-2-carboxylate

• ChemBase ID: 286362
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(oc2c(c1)c(ccc2OC)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1oc2c(c1)c(C=O)ccc2OC
• InChI: InChI=1S/C12H10O5/c1-15-9-4-3-7(6-13)8-5-10(12(14)16-2)17-11(8)9/h3-6H,1-2H3
• InChIKey: AVCWNJCJLPKBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formyl-7-methoxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 4-formyl-7-methoxy-1-benzofuran-2-carboxylate
• Synonyms: methyl 4-formyl-7-methoxy-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD22056478
• PubChem SID: 180671893
• PubChem CID: 12269519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6106784
• LogD (pH = 7.4): 1.6106784
• Log P: 1.6106784
• Molar Refractivity: 59.8491 cm^3
• Polarizability: 23.584167 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%