2-methyl-3-nitrobenzohydrazide

• ChemBase ID: 25797
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: c1(c(c(C(=O)NN)ccc1)C)[N+](=O)[O-]
• Canonical SMILES: NNC(=O)c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c1-5-6(8(12)10-9)3-2-4-7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: QWMRBDIVNHJWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitrobenzohydrazide
• IUPAC Traditional name: 2-methyl-3-nitrobenzohydrazide
• Synonyms: 2-methyl-3-nitrobenzohydrazide; 2-Methyl-3-nitrobenzenecarbohydrazide

Database IDs

• CAS Number: 869942-83-6
• MDL Number: MFCD03422927
• PubChem SID: 160989104
• PubChem CID: 3500967

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9808058
• Log P: 0.980816
• Molar Refractivity: 50.9822 cm^3
• Polarizability: 18.302952 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.752041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98003

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%