3-(2-methoxyphenyl)benzaldehyde

• ChemBase ID: 91660
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O(c1c(cccc1)c1cccc(c1)C=O)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)C=O
• InChI: InChI=1S/C14H12O2/c1-16-14-8-3-2-7-13(14)12-6-4-5-11(9-12)10-15/h2-10H,1H3
• InChIKey: OIJZSURASXVTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)benzaldehyde
• IUPAC Traditional name: 3-(2-methoxyphenyl)benzaldehyde
• Synonyms: 2'-Methoxy-[1,1'-biphenyl]-3-carboxaldehyde

Database IDs

• CAS Number: 122801-57-4
• MDL Number: MFCD03424640
• PubChem SID: 162078359
• PubChem CID: 2759542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1753023
• LogD (pH = 7.4): 3.1753023
• Log P: 3.1753023
• Molar Refractivity: 64.2414 cm^3
• Polarizability: 25.7514 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant