5-(4-methoxyphenyl)furan-2-carbaldehyde

• ChemBase ID: 16557
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(oc(cc1)C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C=O
• InChI: InChI=1S/C12H10O3/c1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12/h2-8H,1H3
• InChIKey: JPCUGGGXLKGQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methoxyphenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-methoxyphenyl)-2-furaldehyde; 5-(4-Methoxy-phenyl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 34070-33-2
• MDL Number: MFCD03788953
• PubChem SID: 160979864
• PubChem CID: 2759655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.15555
• LogD (pH = 7.4): 2.15555
• Log P: 2.15555
• Molar Refractivity: 56.5098 cm^3
• Polarizability: 22.563185 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false