2,4-difluoro-5-nitrobenzonitrile

• ChemBase ID: 93559
• Molecular Formular: C7H2F2N2O2
• Molecular Mass: 184.0997864
• Monoisotopic Mass: 184.00843375
• SMILES: N#Cc1c(cc(c(c1)[N+](=O)[O-])F)F
• Canonical SMILES: N#Cc1cc([N+](=O)[O-])c(cc1F)F
• InChI: InChI=1S/C7H2F2N2O2/c8-5-2-6(9)7(11(12)13)1-4(5)3-10/h1-2H
• InChIKey: MREZSSGRNNMUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrobenzonitrile
• IUPAC Traditional name: 2,4-difluoro-5-nitrobenzonitrile
• Synonyms: 2,4-Difluoro-5-nitrobenzonitrile 98%; 2,4-Difluoro-5-nitrobenzonitrile

Database IDs

• CAS Number: 67152-20-9
• MDL Number: MFCD07772030
• PubChem SID: 162080244
• PubChem CID: 11819715

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: 38.5329 cm^3
• Polarizability: 13.738247 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.880316

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%