N-(4-fluorophenyl)-1-(hydrazinecarbonyl)formamide

• ChemBase ID: 40733
• Molecular Formular: C8H8FN3O2
• Molecular Mass: 197.1664232
• Monoisotopic Mass: 197.06005473
• SMILES: C(=O)(C(=O)Nc1ccc(F)cc1)NN
• Canonical SMILES: NNC(=O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C8H8FN3O2/c9-5-1-3-6(4-2-5)11-7(13)8(14)12-10/h1-4H,10H2,(H,11,13)(H,12,14)
• InChIKey: OOCZYNXLBRXYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-(hydrazinecarbonyl)formamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1-(hydrazinecarbonyl)formamide
• Synonyms: Oxalic acid mono-N-(4-fluorophenyl)amide monohydrazide; N-(4-Fluorophenyl)-2-hydrazino-2-oxoacetamide

Database IDs

• MDL Number: MFCD00119047
• PubChem SID: 162045496
• PubChem CID: 332443

CALCULATED PROPERTIES

• Acid pKa: 8.959758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20945928
• LogD (pH = 7.4): 0.19938344
• Log P: 0.20983396
• Molar Refractivity: 49.2386 cm^3
• Polarizability: 17.641829 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 226 °C; 223-226°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%