2-[3-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 93953
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: FC(c1cccc(c1)c1ccccc1C=O)(F)F
• Canonical SMILES: O=Cc1ccccc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18/h1-9H
• InChIKey: STRFWILZQHGWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]benzaldehyde
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]benzaldehyde
• Synonyms: 3'-(Trifluoromethyl)[1,1'-biphenyl]-2-carboxaldehyde

Database IDs

• MDL Number: MFCD03424643
• PubChem SID: 162080608
• PubChem CID: 1393663

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: 24.102255 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant