4-bromo-2-fluoro-5-nitrobenzaldehyde

• ChemBase ID: 43275
• Molecular Formular: C7H3BrFNO3
• Molecular Mass: 248.0060232
• Monoisotopic Mass: 246.92803318
• SMILES: c1(cc(c(cc1F)Br)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc([N+](=O)[O-])c(cc1F)Br
• InChI: InChI=1S/C7H3BrFNO3/c8-5-2-6(9)4(3-11)1-7(5)10(12)13/h1-3H
• InChIKey: ZAROJBMUUUKZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10758067
• PubChem SID: 162048038
• PubChem CID: 18455595

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: 47.8059 cm^3
• Polarizability: 17.092676 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C
• Hydrophobicity(logP): 2.366

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%