O-[(4-nitrophenyl)methyl]hydroxylamine

• ChemBase ID: 104424
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: NOCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NOCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c8-12-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
• InChIKey: OJYSJFUYARGLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-nitrophenyl)methyl]hydroxylamine
• IUPAC Traditional name: O-[(4-nitrophenyl)methyl]hydroxylamine
• Synonyms: NBHA; O-(4-NITROBENZYL)-HYDROXYLAMINE

Database IDs

• CAS Number: 2086-26-2
• EC Number: 218-228-6
• PubChem SID: 162091049
• PubChem CID: 74968

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: 16.287184 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: NC4400050

DETAILS

MP Biomedicals - 02155869

(NBHA) Hydrochloride Hygroscopic, Light sensitive For use in preparing N-(4-Nitrobenzyloxy)-amino acids and synthesis of N-Hydroxypeptides

REFERENCES

• T.Kolasa, A.Chimiak, Tetrahedron, 30: 3591(1974).