2-bromo-4-nitrobenzaldehyde

• ChemBase ID: 294219
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: [O-][N+](=O)c1cc(Br)c(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-4H
• InChIKey: XKDLLBUNDADXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5274-71-5
• MDL Number: MFCD08753661
• PubChem SID: 180679750
• PubChem CID: 12721027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.394485
• LogD (pH = 7.4): 2.394485
• Log P: 2.394485
• Molar Refractivity: 46.5853 cm^3
• Polarizability: 17.168673 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%