5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 290139
• Molecular Formular: C8H3BrF4O
• Molecular Mass: 271.0064328
• Monoisotopic Mass: 269.9303396
• SMILES: O=Cc1cc(Br)cc(C(F)(F)F)c1F
• Canonical SMILES: O=Cc1cc(Br)cc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H3BrF4O/c9-5-1-4(3-14)7(10)6(2-5)8(11,12)13/h1-3H
• InChIKey: NYEXEDWUBIBSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
• Synonyms: 5-Bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 1291487-26-7
• MDL Number: MFCD18837610
• PubChem SID: 180675670
• PubChem CID: 54758728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4750512
• LogD (pH = 7.4): 3.4750512
• Log P: 3.4750512
• Molar Refractivity: 46.4549 cm^3
• Polarizability: 16.620792 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%