2-(nitrooxy)ethyl nitrate

• ChemBase ID: 127342
• Molecular Formular: C2H4N2O6
• Molecular Mass: 152.06296
• Monoisotopic Mass: 152.00693586
• SMILES: C(CO[N+](=O)[O-])O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCCO[N+](=O)[O-]
• InChI: InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2
• InChIKey: UQXKXGWGFRWILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(nitrooxy)ethyl nitrate
• IUPAC Traditional name: ethylene glycol dinitrate
• Synonyms: Ethylene glycol dinitrate; Glycol dinitrate; Ethylene dinitrate; Ethylene nitrate; 1,2-Bis(nitrooxy)ethane; Nitroglycol (NGce; 1,2-Ethanediol dinitrate; Dinitroglycoe; EGDe; Ethane-1,2-diyl dinitrate; Ethylene glycol dinitrate

Database IDs

• CAS Number: 628-96-6
• PubChem SID: 162221663
• PubChem CID: 40818
• Chemspider ID: 37281
• Wikipedia Title: Ethylene_glycol_dinitrate

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.641224
• LogD (pH = 7.4): 0.641224
• Log P: 0.641224
• Molar Refractivity: 27.9416 cm^3
• Polarizability: 10.259114 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 5 g/l in water
• Apperance: Oily, odorless, colorless to light yellow liquid
• Melting Point: -22.0 °C
• Boiling Point: Explodes at 114 °C
• Density: 1.49 g/cm^3

Safety Information

• Risk Statements: R2 R26/27/28 R33
• Safety Statements: (S1/2 S33 S35 S36/37 S45
• Main Hazard: 40px 40px