3-[2-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 66469
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1(cc(ccc1)C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-18/h1-9H
• InChIKey: FUQDVSPEJKKYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 675596-31-3
• MDL Number: MFCD03424642
• PubChem SID: 162032207
• PubChem CID: 1392644

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: 24.101734 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%