3-bromo-4-nitrobenzaldehyde

• ChemBase ID: 293747
• Molecular Formular: C7H4BrNO3
• Molecular Mass: 230.01556
• Monoisotopic Mass: 228.93745499
• SMILES: O=Cc1ccc([N+](=O)[O-])c(Br)c1
• Canonical SMILES: O=Cc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-4H
• InChIKey: ZVNHPTMSLSAAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-bromo-4-nitrobenzaldehyde
• Synonyms: 3-Bromo-4-nitrobenzaldehyde

Database IDs

• CAS Number: 101682-68-2
• PubChem SID: 180679278
• PubChem CID: 3770841

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: 17.17244 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%