4-[2-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase ID: 66463
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: c1(ccc(cc1)C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13-4-2-1-3-12(13)11-7-5-10(9-18)6-8-11/h1-9H
• InChIKey: SDDRLRQYSYHJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198205-95-7
• MDL Number: MFCD01631916
• PubChem SID: 162032201
• PubChem CID: 1392653

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.210822
• LogD (pH = 7.4): 4.210822
• Log P: 4.210822
• Molar Refractivity: 63.7519 cm^3
• Polarizability: 24.102398 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%