2,3-difluoro-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 99355
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: O=Cc1c(c(c(cc1)C(F)(F)F)F)F
• Canonical SMILES: O=Cc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F5O/c9-6-4(3-14)1-2-5(7(6)10)8(11,12)13/h1-3H
• InChIKey: RQXOWNQOFWLPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2,3-Difluoro-4-formylbenzotrifluoride; 2,3-Difluoro-4-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 134099-20-0
• PubChem SID: 162085625
• PubChem CID: 5007468

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: 13.360156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant