2-hydroxy-3-nitrobenzohydrazide

• ChemBase ID: 43569
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1ccc(c(c1C(=O)NN)O)[N+](=O)[O-]
• Canonical SMILES: NNC(=O)c1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c8-9-7(12)4-2-1-3-5(6(4)11)10(13)14/h1-3,11H,8H2,(H,9,12)
• InChIKey: VOIQCDFMTVQLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-nitrobenzohydrazide
• IUPAC Traditional name: 2-hydroxy-3-nitrobenzohydrazide
• Synonyms: 2-Hydroxy-3-nitrobenzenecarbohydrazide

Database IDs

• CAS Number: 945-22-2
• MDL Number: MFCD01930273
• PubChem SID: 162048332
• PubChem CID: 11367606

CALCULATED PROPERTIES

• Acid pKa: 5.176655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3310897
• LogD (pH = 7.4): -0.94980615
• Log P: 0.8138293
• Molar Refractivity: 48.9261 cm^3
• Polarizability: 17.23997 Å^3
• Polar Surface Area: 121.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%