5-methoxy-1-benzofuran

• ChemBase ID: 7810
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c12c(occ2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)cco2
• InChI: InChI=1S/C9H8O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6H,1H3
• InChIKey: JJXPTUWJVQUHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-benzofuran
• IUPAC Traditional name: benzofuran, 5-methoxy-
• Synonyms: 5-Methoxy-benzofuran; 5-Methoxybenzofuran

Database IDs

• CAS Number: 13391-28-1
• MDL Number: MFCD00079770
• PubChem SID: 160971117
• PubChem CID: 25943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.974698
• LogD (pH = 7.4): 1.974698
• Log P: 1.974698
• Molar Refractivity: 41.3623 cm^3
• Polarizability: 17.235224 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33°C
• Boiling Point: 123°C/20mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%