3,4-difluorobenzohydrazide

• ChemBase ID: 9066
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: c1c(c(cc(c1)C(=O)NN)F)F
• Canonical SMILES: NNC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2N2O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,10H2,(H,11,12)
• InChIKey: ILZMPXWYANDHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzohydrazide
• IUPAC Traditional name: 3,4-difluorobenzohydrazide
• Synonyms: 3,4-Difluorobenzhydrazide; 3,4-Difluorobenzohydrazide; 3,4-Difluorobenzoic acid hydrazide 97%; 3,4-difluorobenzene-1-carbohydrazide

Database IDs

• CAS Number: 229957-07-7
• MDL Number: MFCD00672992
• PubChem SID: 160972373
• PubChem CID: 2736923

CALCULATED PROPERTIES

• Acid pKa: 13.600847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8119735
• LogD (pH = 7.4): 0.81280345
• Log P: 0.8128143
• Molar Refractivity: 40.0533 cm^3
• Polarizability: 14.133014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C; 143-145°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%