O-{[4-nitro(2H4)phenyl](2H2)methyl}hydroxylamine hydrochloride

• ChemBase ID: 175223
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: c1(ccc(cc1)CON)[N+](=O)[O-].Cl
• Canonical SMILES: NOCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c8-12-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: LKCAFSOYOMFQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-{[4-nitro(^2H₄)phenyl](^2H₂)methyl}hydroxylamine hydrochloride
• IUPAC Traditional name: O-{[4-nitro(^2H₄)phenyl](^2H₂)methyl}hydroxylamine hydrochloride
• Synonyms: O-[(4-nitrophenyl)methyl]hydroxylamine-d6 Hydrochloride; p-Nitrobenzyloxyamine-d6 Hydrochloride; O-(p-Nitrobenzyl)hydroxylamine-d6 Monohydrochloride; 4-Nitrobenzyloxyamine-d6 Hydrochloride; O-4-Nitrobenzylhydroxylamine-d6 Hydrochloride

Database IDs

• PubChem SID: 164231133
• PubChem CID: 71751055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2899503
• LogD (pH = 7.4): 1.3017689
• Log P: 1.3019216
• Molar Refractivity: 44.2683 cm^3
• Polarizability: 16.314894 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; MEthanol; Water
• Apperance: White Solid
• Melting Point: 211-213°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N495532

The isotope labelled derivative of O-4-Nitrobenzylhydroxylamine Hydrochloride (N495530).