3,5-difluoro-2-nitrobenzonitrile

• ChemBase ID: 276742
• Molecular Formular: C7H2F2N2O2
• Molecular Mass: 184.0997864
• Monoisotopic Mass: 184.00843375
• SMILES: c1([N+](=O)[O-])c(C#N)cc(cc1F)F
• Canonical SMILES: N#Cc1cc(F)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)7(11(12)13)6(9)2-5/h1-2H
• InChIKey: GCJYPUIYHNBJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-nitrobenzonitrile
• IUPAC Traditional name: 3,5-difluoro-2-nitrobenzonitrile
• Synonyms: 3,5-difluoro-2-nitrobenzonitrile

Database IDs

• MDL Number: MFCD13185568
• PubChem SID: 164332652
• PubChem CID: 54594335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0547302
• LogD (pH = 7.4): 2.0547302
• Log P: 2.0547302
• Molar Refractivity: 39.5371 cm^3
• Polarizability: 13.741086 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%