5-bromo-2-nitrobenzaldehyde

• ChemBase ID: 61739
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: [N+](=O)(c1c(cc(cc1)Br)C=O)[O-]
• Canonical SMILES: O=Cc1cc(Br)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H
• InChIKey: UFRVBZVJVRHSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-bromo-2-nitrobenzaldehyde
• Synonyms: 5-Bromo-2-nitrobenzaldehyde

Database IDs

• CAS Number: 20357-20-4
• MDL Number: MFCD00456508
• PubChem SID: 162027480
• PubChem CID: 97233

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: 17.168863 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 71 °C; 70-71°C
• Hydrophobicity(logP): 2.688

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%