3-(2-methylphenyl)benzaldehyde

• ChemBase ID: 91697
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=Cc1cc(ccc1)c1c(cccc1)C
• Canonical SMILES: O=Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C14H12O/c1-11-5-2-3-8-14(11)13-7-4-6-12(9-13)10-15/h2-10H,1H3
• InChIKey: WVNBJBQNNBVFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)benzaldehyde
• IUPAC Traditional name: 3-(2-methylphenyl)benzaldehyde
• Synonyms: 2'-Methyl [1,1'-biphenyl]-3-carboxaldehyde; 3-(2-methylphenyl)benzaldehyde

Database IDs

• MDL Number: MFCD03424623
• PubChem SID: 162078396
• PubChem CID: 1392319

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: 25.061806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.582

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%