3-(3-methylphenyl)benzaldehyde

• ChemBase ID: 91699
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=Cc1cc(ccc1)c1cccc(c1)C
• Canonical SMILES: O=Cc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C14H12O/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15/h2-10H,1H3
• InChIKey: KAGSXBNQBKIILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)benzaldehyde
• IUPAC Traditional name: 3-(3-methylphenyl)benzaldehyde
• Synonyms: 3'-Methyl [1,1'-biphenyl]-3-carboxaldehyde

Database IDs

• CAS Number: 216443-78-6
• MDL Number: MFCD03424624
• PubChem SID: 162078398
• PubChem CID: 1394274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.846395
• LogD (pH = 7.4): 3.846395
• Log P: 3.846395
• Molar Refractivity: 62.8194 cm^3
• Polarizability: 25.062025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant