3-(3-methoxyphenyl)benzaldehyde

• ChemBase ID: 30954
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c2cc(OC)ccc2)cc(C=O)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C=O
• InChI: InChI=1S/C14H12O2/c1-16-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-15/h2-10H,1H3
• InChIKey: GLGWNAPAIMXRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126485-58-3
• MDL Number: MFCD03424626
• PubChem SID: 160994261
• PubChem CID: 2759545

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: 25.748648 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