2-(3-fluoro-4-nitrophenyl)acetonitrile

• ChemBase ID: 97359
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: [N+](=O)(c1c(cc(cc1)CC#N)F)[O-]
• Canonical SMILES: N#CCc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5FN2O2/c9-7-5-6(3-4-10)1-2-8(7)11(12)13/h1-2,5H,3H2
• InChIKey: MWYMXAMNWIADMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-4-nitrophenyl)acetonitrile
• Synonyms: 3-Fluoro-4-nitrophenylacetonitrile

Database IDs

• MDL Number: MFCD03094238
• PubChem SID: 162083969
• PubChem CID: 2774666

CALCULATED PROPERTIES

• Acid pKa: 12.534056
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7516291
• LogD (pH = 7.4): 1.7516259
• Log P: 1.7516291
• Molar Refractivity: 43.886 cm^3
• Polarizability: 15.527989 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant