4-bromo-2-nitrobenzaldehyde

• ChemBase ID: 66746
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: C(=O)c1c(cc(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
• InChIKey: GSXUXSXBEUJRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5551-12-2; 5551/12/2
• MDL Number: MFCD00463687
• PubChem SID: 162032482
• PubChem CID: 608099

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: 17.16899 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 100°C
• Hydrophobicity(logP): 2.688

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%