3-fluoro-5-nitrobenzonitrile

• ChemBase ID: 99231
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: [N+](=O)(c1cc(cc(c1)C#N)F)[O-]
• Canonical SMILES: N#Cc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H
• InChIKey: GPVDTRGEVKDJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrobenzonitrile
• IUPAC Traditional name: 3-fluoro-5-nitrobenzonitrile
• Synonyms: 3-Cyano-5-fluoronitrobenzene; 3-Fluoro-5-nitrobenzonitrile

Database IDs

• CAS Number: 110882-60-5
• PubChem SID: 162085518
• PubChem CID: 2759049

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: 13.857613 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54°C
• Flash Point: 108°C
• Density: 1.410

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 98%