2,5-difluoro-4-hydrazinylbenzonitrile

• ChemBase ID: 54628
• Molecular Formular: C7H5F2N3
• Molecular Mass: 169.1315064
• Monoisotopic Mass: 169.04515362
• SMILES: c1(c(cc(c(c1)F)NN)F)C#N
• Canonical SMILES: NNc1cc(F)c(cc1F)C#N
• InChI: InChI=1S/C7H5F2N3/c8-5-2-7(12-11)6(9)1-4(5)3-10/h1-2,12H,11H2
• InChIKey: PCCAOKUPWXCHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-hydrazinylbenzonitrile
• IUPAC Traditional name: 2,5-difluoro-4-hydrazinylbenzonitrile
• Synonyms: 2,5-Difluoro-4-hydrazinylbenzonitrile; 4-Cyano-2,5-difluorophenylhydrazine; 2,5-Difluoro-4-hydrazinobenzonitrile 95+%

Database IDs

• CAS Number: 129946-63-0
• MDL Number: MFCD04972812
• PubChem SID: 162059391
• PubChem CID: 10920925

CALCULATED PROPERTIES

• Acid pKa: 14.8071785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4473014
• LogD (pH = 7.4): 1.5050764
• Log P: 1.5063885
• Molar Refractivity: 41.9191 cm^3
• Polarizability: 14.217777 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%