4-fluoro-2-methyl-5-nitrobenzonitrile

• ChemBase ID: 289628
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: N#Cc1cc([N+](=O)[O-])c(F)cc1C
• Canonical SMILES: N#Cc1cc([N+](=O)[O-])c(cc1C)F
• InChI: InChI=1S/C8H5FN2O2/c1-5-2-7(9)8(11(12)13)3-6(5)4-10/h2-3H,1H3
• InChIKey: MCWKESZUGXPBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-5-nitrobenzonitrile
• IUPAC Traditional name: 4-fluoro-2-methyl-5-nitrobenzonitrile
• Synonyms: 4-Fluoro-2-methyl-5-nitrobenzonitrile

Database IDs

• CAS Number: 932375-18-3
• PubChem SID: 180675159
• PubChem CID: 57345887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4254496
• LogD (pH = 7.4): 2.4254496
• Log P: 2.4254496
• Molar Refractivity: 43.3577 cm^3
• Polarizability: 15.595609 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%