2-(4-nitrophenoxy)acetohydrazide

• ChemBase ID: 21637
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: [N+](=O)(c1ccc(OCC(=O)NN)cc1)[O-]
• Canonical SMILES: NNC(=O)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c9-10-8(12)5-15-7-3-1-6(2-4-7)11(13)14/h1-4H,5,9H2,(H,10,12)
• InChIKey: BDPKZWIKLVUGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-nitrophenoxy)acetohydrazide
• Synonyms: 4-Nitrophenoxyacetic acid hydrazide 98%; 4-Nitrophenoxyacetic acid hydrazide; 2-(4-Nitrophenoxy)acetohydrazide; 4-硝基苯氧基乙酸肼

Database IDs

• CAS Number: 75129-74-7
• MDL Number: MFCD00051973
• Beilstein Number: 2562952
• PubChem SID: 160984944
• PubChem CID: 156556

CALCULATED PROPERTIES

• Acid pKa: 11.213469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12870367
• LogD (pH = 7.4): 0.13004531
• Log P: 0.13012373
• Molar Refractivity: 51.2326 cm^3
• Polarizability: 19.314043 Å^3
• Polar Surface Area: 107.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-192°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%