2-(2-methylphenyl)benzaldehyde

• ChemBase ID: 91696
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=Cc1ccccc1c1c(cccc1)C
• Canonical SMILES: O=Cc1ccccc1c1ccccc1C
• InChI: InChI=1S/C14H12O/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-15/h2-10H,1H3
• InChIKey: SEEYJCMPEVOYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)benzaldehyde
• IUPAC Traditional name: 2-(2-methylphenyl)benzaldehyde
• Synonyms: 2'-Methyl [1,1'-biphenyl]-2-carboxaldehyde; 2'-Methylbiphenyl-2-carboxaldehyde; 2'-甲基联苯-2-甲醛

Database IDs

• CAS Number: 7111-68-4
• MDL Number: MFCD03424630
• PubChem SID: 162078395
• PubChem CID: 1393189

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: 25.065876 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%