2,3-difluorobenzohydrazide

• ChemBase ID: 10264
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: c1ccc(c(c1C(=O)NN)F)F
• Canonical SMILES: NNC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C7H6F2N2O/c8-5-3-1-2-4(6(5)9)7(12)11-10/h1-3H,10H2,(H,11,12)
• InChIKey: OTAQPODTRVCAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorobenzohydrazide
• IUPAC Traditional name: 2,3-difluorobenzohydrazide
• Synonyms: 2,3-Difluorobenzhydrazide; 2,3-Difluorobenzoic acid hydrazide 98%

Database IDs

• CAS Number: 387358-53-4
• MDL Number: MFCD02183536
• PubChem SID: 160973571
• PubChem CID: 2774072

CALCULATED PROPERTIES

• Acid pKa: 12.1359215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8121717
• LogD (pH = 7.4): 0.812799
• Log P: 0.8128143
• Molar Refractivity: 40.0533 cm^3
• Polarizability: 14.134986 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false