(5-nitrofuran-2-yl)methyl nitrate

• ChemBase ID: 151351
• Molecular Formular: C5H4N2O6
• Molecular Mass: 188.09506
• Monoisotopic Mass: 188.00693586
• SMILES: c1cc(oc1CO[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCc1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O6/c8-6(9)5-2-1-4(13-5)3-12-7(10)11/h1-2H,3H2
• InChIKey: IZUDEUAXDJRXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitrofuran-2-yl)methyl nitrate
• IUPAC Traditional name: (5-nitrofuran-2-yl)methyl nitrate
• Synonyms: 5-Nitrofurfurylnitrate; 5-硝基糠基硝酸盐

Database IDs

• CAS Number: 4077-62-7
• MDL Number: MFCD03093916
• PubChem SID: 24877833; 162245505
• PubChem CID: 160730

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2203695
• LogD (pH = 7.4): 1.2203695
• Log P: 1.2203695
• Molar Refractivity: 38.5368 cm^3
• Polarizability: 13.996409 Å^3
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4N2O6

DETAILS

Sigma Aldrich - 531650

Packaging
25 g in glass bottle