3-bromo-4-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 311679
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C=O)Br)O
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H
• InChIKey: QBGJRIICMHIJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-bromo-4-hydroxy-5-nitrobenzaldehyde
• Synonyms: 3-bromo-4-hydroxy-5-nitrobenzaldehyde

Database IDs

• CAS Number: 98555-49-8
• MDL Number: MFCD02629362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32945013
• LogD (pH = 7.4): 0.14894876
• Log P: 2.0909197
• Molar Refractivity: 48.5662 cm^3
• Polarizability: 17.896435 Å^3
• Polar Surface Area: 80.44 Å^2