(E)-N-[(5-nitrofuran-2-yl)methylidene]hydroxylamine

• ChemBase ID: 104416
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: O/N=C/c1ccc(o1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)/C=N/O
• InChI: InChI=1S/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H
• InChIKey: PTBKFATYSVLSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(5-nitrofuran-2-yl)methylidene]hydroxylamine; N-[(5-nitrofuran-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: nifuroxime; 2-furaldehyde, 5-nitro-, oxime
• Synonyms: Nifuroxime; 5-Nitrofurfural oxime; 5-Nitro-2-furaldoxime; 5-Nitro-2-furancarboxaldehyde oxime; NIFUROXIME; 5-硝基2-糠肟

Database IDs

• CAS Number: 555-15-7
• EC Number: 209-082-4
• MDL Number: MFCD00198004
• Beilstein Number: 83037
• Merck Index: 146536
• PubChem SID: 162091536
• PubChem CID: 6478035

CALCULATED PROPERTIES

• Acid pKa: 5.6020546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5331922
• LogD (pH = 7.4): -0.9183255
• Log P: 0.7847498
• Molar Refractivity: 34.4284 cm^3
• Polarizability: 12.581757 Å^3
• Polar Surface Area: 88.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Light Sensitive
• RTECS: LT7525000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02155834

(5-Nitro-2-furancarboxaldehyde oxime) Yellow tan crystals.