2-(3-methyl-4-nitrophenoxy)acetohydrazide

• ChemBase ID: 27170
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(cc(OCC(=O)NN)cc1)C)[O-]
• Canonical SMILES: NNC(=O)COc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c1-6-4-7(16-5-9(13)11-10)2-3-8(6)12(14)15/h2-4H,5,10H2,1H3,(H,11,13)
• InChIKey: YZHLJVYNDYJHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(3-methyl-4-nitrophenoxy)acetohydrazide
• Synonyms: 2-(3-Methyl-4-nitrophenoxy)acetohydrazide

Database IDs

• CAS Number: 588679-98-5
• MDL Number: MFCD03423115
• PubChem SID: 160990477
• PubChem CID: 2063569

CALCULATED PROPERTIES

• Acid pKa: 11.263579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6421259
• LogD (pH = 7.4): 0.64348894
• Log P: 0.64354515
• Molar Refractivity: 56.2738 cm^3
• Polarizability: 21.063099 Å^3
• Polar Surface Area: 107.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false