4-methoxy-3-phenylbenzaldehyde

• ChemBase ID: 15435
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c(ccc(c1)C=O)OC)c1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)c1ccccc1)OC
• InChI: InChI=1S/C14H12O2/c1-16-14-8-7-11(10-15)9-13(14)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: YOWUDRKGDPIMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-phenylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-3-phenylbenzaldehyde
• Synonyms: 6-Methoxy[1,1'-biphenyl]-3-carbaldehyde

Database IDs

• MDL Number: MFCD06247960
• PubChem SID: 160978742
• PubChem CID: 22391217

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: 25.751205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false