nitroethene

• ChemBase ID: 130275
• Molecular Formular: C2H3NO2
• Molecular Mass: 73.05072
• Monoisotopic Mass: 73.01637834
• SMILES: C=C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C=C
• InChI: InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2
• InChIKey: RPMXALUWKZHYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitroethene
• IUPAC Traditional name: nitroethylene
• Synonyms: Nitroethylene

Database IDs

• CAS Number: 3638-64-0
• Beilstein Number: 1209274
• PubChem SID: 162224554
• PubChem CID: 77197; 14436
• Chemspider ID: 69627
• Wikipedia Title: Nitroethylene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.524209
• LogD (pH = 7.4): 0.524209
• Log P: 0.524209
• Molar Refractivity: 16.2798 cm^3
• Polarizability: 6.173154 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble, 78.9 g L^-1 in water; very soluble in ethanol, acetone, and benzene
• Apperance: liquid
• Melting Point: -55°C
• Boiling Point: 98.5°C
• Flash Point: 23.2°C
• Density: 1.073 g cm^-3
• Vapor Pressure: 45.8 mmHg
• Partition Coefficient: -1.702
• Heat Capacity: 73.7 J mol^-1 K^-1
• Std enthalpy of formation: 56 kJ mol^-1
• Std molar entropy: 324 J mol^-1 K^-1