5-nitrofuran-2-carbonitrile

• ChemBase ID: 89807
• Molecular Formular: C5H2N2O3
• Molecular Mass: 138.08098
• Monoisotopic Mass: 138.00654193
• SMILES: o1c(ccc1C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H2N2O3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
• InChIKey: DUJNJLFQOODDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrofuran-2-carbonitrile
• IUPAC Traditional name: 5-nitrofuran-2-carbonitrile
• Synonyms: 5-Nitro-2-furonitrile; 5-Nitrofuran-2-carbonitrile; 5-Nitro-2-furonitrile 97%; 5-硝基-2-糠腈

Database IDs

• CAS Number: 59-82-5
• MDL Number: MFCD00082647
• Beilstein Number: 123933
• PubChem SID: 162076663
• PubChem CID: 94881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91886383
• LogD (pH = 7.4): 0.91886383
• Log P: 0.91886383
• Molar Refractivity: 29.7443 cm^3
• Polarizability: 11.117224 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C; 61-64°C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332
• GHS Precautionary statements: P280H-P309-P310

Product Information

• Purity: 97%