4-bromo-2-nitrobenzonitrile

• ChemBase ID: 68291
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: C(#N)c1c(cc(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
• InChIKey: IOBYLOUUUJPZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitrobenzonitrile
• IUPAC Traditional name: 4-bromo-2-nitrobenzonitrile
• Synonyms: 4-Bromo-2-nitrobenzonitrile; 4-Bromo-2-nitro-benzonitrile

Database IDs

• CAS Number: 79603-03-5
• MDL Number: MFCD00087225
• PubChem SID: 162034023
• PubChem CID: 292535

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: 45.7229 cm^3
• Polarizability: 17.065891 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%