O-[(4-nitrophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 42091
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: c1c(ccc(c1)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-nitrophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(4-nitrophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-4-nitrobenzene hydrochloride; 4-Nitrobenzyloxyamine hydrochloride; O-(4-Nitrobenzyl)hydroxylamine hydrochloride; O-[(4-nitrophenyl)methyl]hydroxylamine Hydrochloride; p-Nitrobenzyloxyamine Hydrochloride; O-(p-Nitrobenzyl)hydroxylamine Monohydrochloride; O-4-Nitrobenzylhydroxylamine Hydrochloride; O-(4-硝基苄基)羟胺盐酸盐; 4-硝基苄基羟胺 盐酸盐; O-(4-硝基苄基)羟胺 盐酸盐

Database IDs

• CAS Number: 2086-26-2
• EC Number: 218-228-6
• MDL Number: MFCD00012954
• Beilstein Number: 3709565
• PubChem SID: 162046854; 24886522
• PubChem CID: 74967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2902153
• LogD (pH = 7.4): 1.3017722
• Log P: 1.3019216
• Molar Refractivity: 43.2641 cm^3
• Polarizability: 16.287184 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 °C (dec.)(lit.); 226 °C; 226°C; ca 215°C dec.

Safety Information

• Storage Warning: IRRITANT; Moisture & Light Sensitive
• RTECS: NC4400050
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; ≥98.5% (AT); 98%
• Linear Formula: O2NC6H4CH2ONH2 · HCl

DETAILS

Sigma Aldrich - 73200

Other Notes
Reagent for the preparation of N-(4-nitrobenzyloxy)-amino acids as substrates for an unambiguous N-hydroxypeptide synthesis1
Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - N495530

A strong UV chromophore used in derivatization of reducing sugars for ultraviolet absorption detection in HPLC analyses.

REFERENCES

• Lawson, M., et al.: Liq. Chrom. Anal. Food Bev., 2, 379 (1979)