2-fluoro-3-nitrobenzonitrile

• ChemBase ID: 287766
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: N#Cc1cccc([N+](=O)[O-])c1F
• Canonical SMILES: N#Cc1cccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H
• InChIKey: LHCVWZUYSBZIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-nitrobenzonitrile
• IUPAC Traditional name: 2-fluoro-3-nitrobenzonitrile
• Synonyms: 2-Fluoro-3-nitrobenzonitrile

Database IDs

• CAS Number: 1214328-20-7
• MDL Number: MFCD11849938
• PubChem SID: 180673297
• PubChem CID: 23291017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9120281
• LogD (pH = 7.4): 1.9120281
• Log P: 1.9120281
• Molar Refractivity: 38.3165 cm^3
• Polarizability: 13.859485 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%