2-fluoro-4-nitrobenzonitrile

• ChemBase ID: 180223
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: [N+](=O)(c1cc(c(C#N)cc1)F)[O-]
• Canonical SMILES: N#Cc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
• InChIKey: UXBIHGQYRYAMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitrobenzonitrile
• IUPAC Traditional name: 2-fluoro-4-nitrobenzonitrile
• Synonyms: 2-fluoro-4-nitrobenzonitrile

Database IDs

• CAS Number: 34667-88-4
• MDL Number: MFCD04038715
• PubChem SID: 164236133
• PubChem CID: 2759048

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: 13.858739 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%; 95+%; 97%