(4-nitrophenyl)hydrazine hydrochloride

• ChemBase ID: 19162
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: Cl.c1c(ccc(c1)NN)[N+](=O)[O-]
• Canonical SMILES: NNc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C6H7N3O2.ClH/c7-8-5-1-3-6(4-2-5)9(10)11;/h1-4,8H,7H2;1H
• InChIKey: ZWWXDCOPVYATOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)hydrazine hydrochloride
• IUPAC Traditional name: hydrazine, (4-nitrophenyl)- hydrochloride
• Synonyms: (4-Nitrophenyl)hydrazine hydrochloride; p-Nitrophenylhydrazine Hydrochloride; 4-Nitrophenylhydrazine hydrochloride; 4-Hydrazinonitrobenzene hydrochloride

Database IDs

• CAS Number: 636-99-7
• MDL Number: MFCD00040592
• PubChem SID: 160982469
• PubChem CID: 5463401

CALCULATED PROPERTIES

• Acid pKa: 17.980965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1777129
• LogD (pH = 7.4): 1.3030163
• Log P: 1.3048726
• Molar Refractivity: 42.0852 cm^3
• Polarizability: 14.791496 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Brown Solid
• Melting Point: 191-193°C (dec.); 198-200(dec.)°C; 205-207°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - N503770

4-Nitrophenylhydrazine is a nitro substituted aryl hydrazine with potential anticancer activity.

REFERENCES

• Gohil, V.M. et al.: Ind. J. Exp. Biol., 48, 265 (2010)