3,5-dinitrobenzohydrazide

• ChemBase ID: 107151
• Molecular Formular: C7H6N4O5
• Molecular Mass: 226.14634
• Monoisotopic Mass: 226.03381931
• SMILES: NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)
• InChIKey: IJVPILVRNBBRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrobenzohydrazide
• IUPAC Traditional name: 3,5-dinitrobenzohydrazide
• Synonyms: 3,5-DINITROBENZHYDRAZIDE; 3,5-Dinitro-benzoic acid hydrazide

Database IDs

• CAS Number: 2900-63-2
• MDL Number: MFCD00017060
• PubChem SID: 162093545
• PubChem CID: 3329932

CALCULATED PROPERTIES

• Acid pKa: 12.260925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40670604
• LogD (pH = 7.4): 0.40736502
• Log P: 0.4073788
• Molar Refractivity: 54.2699 cm^3
• Polarizability: 18.630295 Å^3
• Polar Surface Area: 146.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05202740

MP Biomedicals Rare Chemical collection