O-(2,4-dinitrophenyl)hydroxylamine

• ChemBase ID: 69125
• Molecular Formular: C6H5N3O5
• Molecular Mass: 199.121
• Monoisotopic Mass: 199.02292028
• SMILES: NOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2
• InChIKey: YLACRFYIUQZNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(2,4-dinitrophenyl)hydroxylamine
• IUPAC Traditional name: O-(2,4-dinitrophenyl)hydroxylamine
• Synonyms: O-(2,4-Dinitrophenyl)hydroxylamine

Database IDs

• CAS Number: 17508-17-7
• MDL Number: MFCD00075001
• PubChem SID: 162034854
• PubChem CID: 87140

CALCULATED PROPERTIES

• Acid pKa: 18.722641
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1746091
• LogD (pH = 7.4): 1.1753813
• Log P: 1.1753912
• Molar Refractivity: 44.7496 cm^3
• Polarizability: 16.515581 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%