O-[(2-nitrophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40440
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: c1(c(CON)cccc1)[N+](=O)[O-].Cl
• Canonical SMILES: NOCc1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c8-12-5-6-3-1-2-4-7(6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: BQIQHXAETAYODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2-nitrophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2-nitrophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2-nitrobenzene hydrochloride

Database IDs

• CAS Number: 51572-92-0
• MDL Number: MFCD01114577
• PubChem SID: 162045203
• PubChem CID: 22255723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2927308
• LogD (pH = 7.4): 1.3018048
• Log P: 1.3019216
• Molar Refractivity: 44.2683 cm^3
• Polarizability: 16.287691 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 170 °C; 164-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%