2-(4-methoxyphenyl)benzaldehyde

• ChemBase ID: 91662
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O(c1ccc(cc1)c1c(cccc1)C=O)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1C=O
• InChI: InChI=1S/C14H12O2/c1-16-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15/h2-10H,1H3
• InChIKey: RMFQIZQKPSRFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)benzaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)benzaldehyde
• Synonyms: 4'-Methoxy-[1,1'-biphenyl]-2-carboxaldehyde

Database IDs

• CAS Number: 16064-04-3
• MDL Number: MFCD03424634
• PubChem SID: 162078361
• PubChem CID: 1393220

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: 25.749683 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant