3-fluoro-4-methyl-5-nitrobenzonitrile

• ChemBase ID: 259218
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: [N+](=O)(c1c(c(cc(C#N)c1)F)C)[O-]
• Canonical SMILES: N#Cc1cc(F)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H5FN2O2/c1-5-7(9)2-6(4-10)3-8(5)11(12)13/h2-3H,1H3
• InChIKey: PJDMVVSHLAHHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methyl-5-nitrobenzonitrile
• IUPAC Traditional name: 3-fluoro-4-methyl-5-nitrobenzonitrile
• Synonyms: 3-fluoro-4-methyl-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD11857990
• PubChem SID: 164315128
• PubChem CID: 39871037

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: 44.3619 cm^3
• Polarizability: 15.597358 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%