dinitromethane

• ChemBase ID: 127107
• Molecular Formular: CH2N2O4
• Molecular Mass: 106.03758
• Monoisotopic Mass: 106.00145655
• SMILES: C([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C[N+](=O)[O-]
• InChI: InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2
• InChIKey: WINNISSSXBRWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dinitromethane
• IUPAC Traditional name: dinitromethane
• Synonyms: Dinitromethane

Database IDs

• CAS Number: 625-76-3
• PubChem SID: 162221430
• PubChem CID: 61172
• Chemspider ID: 55118
• Wikipedia Title: Dinitromethane

CALCULATED PROPERTIES

• Acid pKa: 4.663607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9168634
• LogD (pH = 7.4): -2.68829
• Log P: -0.022354715
• Molar Refractivity: 18.0157 cm^3
• Polarizability: 6.886531 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39 - 40°C