5-bromo-4-fluoro-2-nitrobenzaldehyde

• ChemBase ID: 289772
• Molecular Formular: C7H3BrFNO3
• Molecular Mass: 248.0060232
• Monoisotopic Mass: 246.92803318
• SMILES: O=Cc1cc(Br)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(Br)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3BrFNO3/c8-5-1-4(3-11)7(10(12)13)2-6(5)9/h1-3H
• InChIKey: LQFBETPMHZUCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-bromo-4-fluoro-2-nitrobenzaldehyde
• Synonyms: 5-Bromo-4-fluoro-2-nitrobenzaldehyde

Database IDs

• CAS Number: 213382-45-7
• MDL Number: MFCD00456499
• PubChem SID: 180675303
• PubChem CID: 11379638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5371869
• LogD (pH = 7.4): 2.5371869
• Log P: 2.5371869
• Molar Refractivity: 46.8017 cm^3
• Polarizability: 17.094482 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%