3,5-difluoro-4-nitrobenzonitrile

• ChemBase ID: 288964
• Molecular Formular: C7H2F2N2O2
• Molecular Mass: 184.0997864
• Monoisotopic Mass: 184.00843375
• SMILES: N#Cc1cc(F)c([N+](=O)[O-])c(F)c1
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H
• InChIKey: NZIZYTSUHGNYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-nitrobenzonitrile
• IUPAC Traditional name: 3,5-difluoro-4-nitrobenzonitrile
• Synonyms: 3,5-Difluoro-4-nitrobenzonitrile

Database IDs

• CAS Number: 1123172-88-2
• MDL Number: MFCD13193247
• PubChem SID: 180674495
• PubChem CID: 57364465

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: 13.7389 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%