3-fluoro-2-nitrobenzonitrile

• ChemBase ID: 69222
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: C(#N)c1c(c(ccc1)F)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cccc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H
• InChIKey: QKPJBJJXAQKHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrobenzonitrile
• IUPAC Traditional name: 3-fluoro-2-nitrobenzonitrile
• Synonyms: 2-Cyano-6-fluoronitrobenzene; 3-Fluoro-2-nitrobenzonitrile

Database IDs

• CAS Number: 1000339-52-5
• MDL Number: MFCD09864664
• PubChem SID: 162034950
• PubChem CID: 26985266

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: 13.86187 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%