2-bromo-3-nitrobenzaldehyde

• ChemBase ID: 70987
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: C(=O)c1c(c(ccc1)[N+](=O)[O-])Br
• Canonical SMILES: O=Cc1cccc(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-4H
• InChIKey: ZAYPDOMLBUBLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitrobenzaldehyde
• IUPAC Traditional name: 2-bromo-3-nitrobenzaldehyde
• Synonyms: 2-Bromo-3-nitrobenzaldehyde

Database IDs

• CAS Number: 90407-21-9
• MDL Number: MFCD15527595
• PubChem SID: 162036695
• PubChem CID: 13162408

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: 17.174654 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%