nitro ethaneperoxoate

• ChemBase ID: 128887
• Molecular Formular: C2H3NO5
• Molecular Mass: 121.04892
• Monoisotopic Mass: 121.0011222
• SMILES: CC(=O)OO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OOC(=O)C
• InChI: InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3
• InChIKey: VGQXTTSVLMQFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitro ethaneperoxoate
• IUPAC Systematic name: ethanoic nitric peroxyanhydride
• IUPAC Traditional name: peroxyacetyl nitrate
• Synonyms: PAN; peroxyacetyl nitrate; α-oxoethylperoxylnitrate; Peroxyacetyl nitrate

Database IDs

• CAS Number: 2278-22-0
• PubChem SID: 162223190
• PubChem CID: 16782
• Wikipedia Title: Peroxyacetyl_nitrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32240966
• LogD (pH = 7.4): 0.32240966
• Log P: 0.32240966
• Molar Refractivity: 20.9747 cm^3
• Polarizability: 8.267252 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.46 × 10 ^5 mg l^-1 at 298 K in water
• Vapor Pressure: 29.2 mmHg at 298 K
• Partition Coefficient: -0.19
• Henry Constant: 0.000278 m3 atm mol^-1 at 298 K
• Atmospheric OH Rate Constant: 10^-13 cm3 molecule^-1 s^-1 at 298 K

Safety Information

• Safety Statements: R