2-bromo-6-nitrobenzaldehyde

• ChemBase ID: 65804
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: c1ccc(c(c1Br)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1c(Br)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H
• InChIKey: WRIAMYXQKSDDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-bromo-6-nitrobenzaldehyde
• Synonyms: 2-Bromo-6-nitrobenzaldehyde

Database IDs

• CAS Number: 20357-21-5
• MDL Number: MFCD09040530
• PubChem SID: 162031543
• PubChem CID: 15063174

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: 17.171593 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C; 86-87°C
• Boiling Point: 320°C
• Density: 1.781
• Refractive Index: 1.653
• Hydrophobicity(logP): 2.688

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%