O-[(3,5-dinitrophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 812263
• Molecular Formular: C7H8ClN3O5
• Molecular Mass: 249.60852
• Monoisotopic Mass: 249.01524805
• SMILES: Cl.NOCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: NOCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H7N3O5.ClH/c8-15-4-5-1-6(9(11)12)3-7(2-5)10(13)14;/h1-3H,4,8H2;1H
• InChIKey: XTEHSFDESUDUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(3,5-dinitrophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(3,5-dinitrophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 3,5-DINITROBENZYLOXYAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 127312-04-3

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2322686
• LogD (pH = 7.4): 1.2417831
• Log P: 1.2419058
• Molar Refractivity: 49.5846 cm^3
• Polarizability: 18.327559 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%