2-(3-nitrophenyl)hydrazinium chloride

• ChemBase ID: 301904
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1cc(cc(c1)[N+](=O)[O-])N[NH3+].[Cl-]
• Canonical SMILES: [NH3+]Nc1cccc(c1)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C6H7N3O2.ClH/c7-8-5-2-1-3-6(4-5)9(10)11;/h1-4,8H,7H2;1H
• InChIKey: BKOYKMLGFFASBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)hydrazinium chloride
• IUPAC Traditional name: 2-(3-nitrophenyl)hydrazinium chloride
• Synonyms: 3-Nitrophenylhydrazine hydrochloride; 3-硝基苯肼 盐酸

Database IDs

• CAS Number: 636-95-3
• EC Number: 211-270-6
• MDL Number: MFCD00012939
• Beilstein Number: 3569013

CALCULATED PROPERTIES

• Acid pKa: 18.233606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2024298
• LogD (pH = 7.4): 1.3034203
• Log P: 1.3048726
• Molar Refractivity: 52.316 cm^3
• Polarizability: 14.833615 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ^= 210°C dec.

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%