4-(3-methoxyphenyl)benzaldehyde

• ChemBase ID: 30399
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c2ccc(C=O)cc2)cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C=O
• InChI: InChI=1S/C14H12O2/c1-16-14-4-2-3-13(9-14)12-7-5-11(10-15)6-8-12/h2-10H,1H3
• InChIKey: LHVLDSOAJZLBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 209863-09-2
• MDL Number: MFCD03424619
• PubChem SID: 160993706
• PubChem CID: 2759546

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: 25.749357 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