1,2-bis(nitrooxy)propane

• ChemBase ID: 129134
• Molecular Formular: C3H6N2O6
• Molecular Mass: 166.08954
• Monoisotopic Mass: 166.02258592
• SMILES: O=[N+]([O-])OC(C)CO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCC(O[N+](=O)[O-])C
• InChI: InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
• InChIKey: PSXCGTLGGVDWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(nitrooxy)propane
• IUPAC Traditional name: propylene glycol dinitrate
• Synonyms: propane-1,2-diyl dinitrate1,2-bis(nitrooxy)propane; Propylene glycol dinitrate

Database IDs

• CAS Number: 6423-43-4
• PubChem SID: 162223433
• PubChem CID: 22933
• CHEMBL: 206527
• Chemspider ID: 21472
• Wikipedia Title: Propylene_glycol_dinitrate

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0577991
• LogD (pH = 7.4): 1.0577991
• Log P: 1.0577991
• Molar Refractivity: 32.3604 cm^3
• Polarizability: 12.005412 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -27,7 °C
• Boiling Point: Decomposes at 121 °C, below boiling point
• Density: 1,232 g/cm3 (at 20 °C)

Safety Information

• LD50: 930 mg kg^-1 (intraperitoneal injection, rat)