4-bromo-2,3,6-trifluorobenzaldehyde

• ChemBase ID: 100091
• Molecular Formular: C7H2BrF3O
• Molecular Mass: 238.9893896
• Monoisotopic Mass: 237.92411134
• SMILES: O=Cc1c(c(c(cc1F)Br)F)F
• Canonical SMILES: O=Cc1c(F)cc(c(c1F)F)Br
• InChI: InChI=1S/C7H2BrF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1-2H
• InChIKey: LYPYTFIWASJIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,6-trifluorobenzaldehyde
• IUPAC Traditional name: 4-bromo-2,3,6-trifluorobenzaldehyde
• Synonyms: 4-Bromo-2,3,6-trifluorobenzaldehyde

Database IDs

• MDL Number: MFCD03094468
• PubChem SID: 162086497
• PubChem CID: 2773413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8826065
• LogD (pH = 7.4): 2.8826065
• Log P: 2.8826065
• Molar Refractivity: 40.914 cm^3
• Polarizability: 14.827212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant