3-(4-methoxyphenyl)benzaldehyde

• ChemBase ID: 17243
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c2ccc(cc2)OC)cc(ccc1)C=O
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)C=O
• InChI: InChI=1S/C14H12O2/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
• InChIKey: MMXLQHMKFDEKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)benzaldehyde
• IUPAC Traditional name: 3-(4-methoxyphenyl)benzaldehyde
• Synonyms: 4'-Methoxy-[1,1'-biphenyl]-3-carboxaldehyde; 4'-Methoxy-biphenyl-3-carbaldehyde

Database IDs

• CAS Number: 118350-17-7
• MDL Number: MFCD03424627
• PubChem SID: 160980550
• PubChem CID: 1392871

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: 25.745722 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false