methyl nitrate

• ChemBase ID: 128339
• Molecular Formular: CH3NO3
• Molecular Mass: 77.03942
• Monoisotopic Mass: 77.01129296
• SMILES: [O-][N+](=O)OC
• Canonical SMILES: [O-][N+](=O)OC
• InChI: InChI=1S/CH3NO3/c1-5-2(3)4/h1H3
• InChIKey: LRMHVVPPGGOAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl nitrate
• IUPAC Traditional name: methyl nitrate
• Synonyms: nitric acid methyl ester; Methyl nitrate

Database IDs

• CAS Number: 598-58-3
• PubChem SID: 162222647
• PubChem CID: 11724
• Chemspider ID: 11231
• Wikipedia Title: Methyl_nitrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40637448
• LogD (pH = 7.4): 0.40637448
• Log P: 0.40637448
• Molar Refractivity: 14.9553 cm^3
• Polarizability: 5.4552994 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -82.3 °C
• Boiling Point: 64.6 °C (explodes)
• Density: 1.203 g/cm3, liquid

Safety Information

• Main Hazard: Toxic, High Explosive