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

• ChemBase ID: 97224
• Molecular Formular: C8H2ClF5O
• Molecular Mass: 244.545896
• Monoisotopic Mass: 243.97143346
• SMILES: Fc1c(cc(c(c1F)C=O)Cl)C(F)(F)F
• Canonical SMILES: O=Cc1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2ClF5O/c9-5-1-4(8(12,13)14)7(11)6(10)3(5)2-15/h1-2H
• InChIKey: LBYWSAMPKQQWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzaldehyde
• Synonyms: 6-Chloro-2,3-difluoro-4-(trifluoromethyl)benzaldehyde 98%

Database IDs

• MDL Number: MFCD03701038
• PubChem SID: 162083835
• PubChem CID: 40423744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4530451
• LogD (pH = 7.4): 3.4530451
• Log P: 3.4530451
• Molar Refractivity: 43.8533 cm^3
• Polarizability: 15.394576 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant