3-fluoro-4-nitrobenzonitrile

• ChemBase ID: 13685
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: C(#N)c1cc(c(cc1)[N+](=O)[O-])F
• Canonical SMILES: N#Cc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
• InChIKey: OZXCOGPRBUSXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitrobenzonitrile
• IUPAC Traditional name: 3-fluoro-4-nitrobenzonitrile
• Synonyms: 3-Fluoro-4-nitrobenzonitrile

Database IDs

• CAS Number: 218632-01-0
• MDL Number: MFCD04973417
• PubChem SID: 160976992
• PubChem CID: 2783399

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: 13.858288 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

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

Product Information

• Purity: 98%