2,4-difluorobenzohydrazide

• ChemBase ID: 10265
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: c1c(cc(c(c1)C(=O)NN)F)F
• Canonical SMILES: NNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C7H6F2N2O/c8-4-1-2-5(6(9)3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
• InChIKey: FGBCAURJSKHDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzohydrazide
• IUPAC Traditional name: 2,4-difluorobenzohydrazide
• Synonyms: 2,4-Difluorobenzoic acid hydrazide 97%; 2,4-Difluorobenzhydrazide

Database IDs

• CAS Number: 118737-62-5
• MDL Number: MFCD00173685
• PubChem SID: 160973572
• PubChem CID: 2736922

CALCULATED PROPERTIES

• Acid pKa: 12.514585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.81211346
• LogD (pH = 7.4): 0.8128025
• Log P: 0.8128143
• Molar Refractivity: 40.0533 cm^3
• Polarizability: 14.136269 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false