4-(2-methylphenyl)benzaldehyde

• ChemBase ID: 16985
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1(c2ccc(cc2)C=O)c(cccc1)C
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C14H12O/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-10H,1H3
• InChIKey: HERVRULEZPWOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)benzaldehyde
• IUPAC Traditional name: 4-(2-methylphenyl)benzaldehyde
• Synonyms: 2'-Methyl [1,1'-biphenyl]-4-carboxaldehyde; 2'-Methyl-biphenyl-4-carbaldehyde; 2'-methylbiphenyl-4-carbaldehyde

Database IDs

• CAS Number: 108934-21-0
• MDL Number: MFCD01631915
• PubChem SID: 160980292
• PubChem CID: 1393607

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: 25.062527 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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