2-(4-hydroxy-3-nitrophenyl)acetohydrazide

• ChemBase ID: 42866
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: c1(c(ccc(c1)CC(=O)NN)O)[N+](=O)[O-]
• Canonical SMILES: NNC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9N3O4/c9-10-8(13)4-5-1-2-7(12)6(3-5)11(14)15/h1-3,12H,4,9H2,(H,10,13)
• InChIKey: CKZMTJQJOQRMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-nitrophenyl)acetohydrazide
• IUPAC Traditional name: 2-(4-hydroxy-3-nitrophenyl)acetohydrazide
• Synonyms: 2-(4-Hydroxy-3-nitrophenyl)acetohydrazide

Database IDs

• MDL Number: MFCD09152767
• PubChem SID: 162047629
• PubChem CID: 24213763

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.3873415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.089820325
• LogD (pH = 7.4): -0.8691966
• Log P: 0.14399466
• Molar Refractivity: 52.9775 cm^3
• Polarizability: 19.248 Å^3
• Polar Surface Area: 121.17 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C; 161-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%