4,5-difluoro-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 93149
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: O=Cc1c(cc(c(c1)F)F)C(F)(F)F
• Canonical SMILES: O=Cc1cc(F)c(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H3F5O/c9-6-1-4(3-14)5(2-7(6)10)8(11,12)13/h1-3H
• InChIKey: JIWNIDFTOCBMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4,5-difluoro-2-(trifluoromethyl)benzaldehyde
• Synonyms: 4,5-Difluoro-2-formylbenzotrifluoride; 4,5-Difluoro-2-(trifluoromethyl)benzaldehyde

Database IDs

• MDL Number: MFCD01631421
• PubChem SID: 162079834
• PubChem CID: 2774230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8490005
• LogD (pH = 7.4): 2.8490005
• Log P: 2.8490005
• Molar Refractivity: 39.0485 cm^3
• Polarizability: 13.359789 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant