5-methoxy-1-benzofuran-2-carbaldehyde

• ChemBase ID: 62458
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c(cc2c1ccc(c2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)cc(o2)C=O
• InChI: InChI=1S/C10H8O3/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-6H,1H3
• InChIKey: OPAYERWEZXLSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-benzofuran-2-carbaldehyde
• Synonyms: 5-Methoxy-benzofuran-2-carbaldehyde; 5-methoxy-1-benzofuran-2-carbaldehyde

Database IDs

• MDL Number: MFCD01413839
• PubChem SID: 162028197
• PubChem CID: 31663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6072015
• LogD (pH = 7.4): 1.6072015
• Log P: 1.6072015
• Molar Refractivity: 47.8238 cm^3
• Polarizability: 19.121723 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%