3-[4-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 93956
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: FC(c1ccc(cc1)c1cc(ccc1)C=O)(F)F
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-9H
• InChIKey: JLQBHCYLEQJWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]benzaldehyde
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]benzaldehyde
• Synonyms: 4'-Trifluoromethyl-biphenyl-3-carbaldehyde; 3-[4-(Trifluoromethyl)phenyl]benzaldehyde; 4'-(Trifluoromethyl)biphenyl-3-carboxaldehyde; 4'-(Trifluoromethyl)[1,1'-biphenyl]-3-carboxaldehyde

Database IDs

• CAS Number: 343604-24-0
• MDL Number: MFCD01631879
• PubChem SID: 162080611
• PubChem CID: 2782711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.210822
• LogD (pH = 7.4): 4.210822
• Log P: 4.210822
• Molar Refractivity: 63.7519 cm^3
• Polarizability: 24.097803 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%