5-bromo-2-nitrobenzonitrile

• ChemBase ID: 87473
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: N#Cc1c(ccc(c1)Br)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(Br)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
• InChIKey: LCNNOEPOXHHUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitrobenzonitrile
• IUPAC Traditional name: 5-bromo-2-nitrobenzonitrile
• Synonyms: 4-Bromo-2-cyanonitrobenzene; 5-Bromo-2-nitrobenzonitrile

Database IDs

• CAS Number: 89642-50-2
• MDL Number: MFCD10699674
• PubChem SID: 162074525
• PubChem CID: 319489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5380788
• LogD (pH = 7.4): 2.5380788
• Log P: 2.5380788
• Molar Refractivity: 46.7271 cm^3
• Polarizability: 17.065819 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold