2-[4-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 93954
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: FC(c1ccc(cc1)c1c(cccc1)C=O)(F)F
• Canonical SMILES: O=Cc1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-18/h1-9H
• InChIKey: UUSBTGUDEHRZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]benzaldehyde
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]benzaldehyde
• Synonyms: 4'-(trifluoromethyl)biphenyl-2-carbaldehyde; 4'-(Trifluoromethyl)[1,1'-biphenyl]-2-carboxaldehyde; 4'-(TrifluoroMethyl)-[1,1'-biphenyl]-2-carbaldehyde

Database IDs

• CAS Number: 84392-23-4
• MDL Number: MFCD01631855
• PubChem SID: 162080609
• PubChem CID: 2782710

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: 24.10138 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.72576

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%