3-bromo-4-nitrobenzonitrile

• ChemBase ID: 798059
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: c1(cc(c(cc1)[N+](=O)[O-])Br)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
• InChIKey: RNDBDEZITHKFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitrobenzonitrile
• IUPAC Traditional name: 3-bromo-4-nitrobenzonitrile
• Synonyms: 3-Bromo-4-nitro-benzonitrile

Database IDs

• CAS Number: 102000-73-7

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: 17.06891 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%