(3,5,5-Trimethyl-1-Oxido-4H-Pyrazol-3-Yl) Benzoate
[CAS# 65441-83-0]

Identification

• Name: (3,5,5-Trimethyl-1-Oxido-4H-Pyrazol-3-Yl) Benzoate
• Synonyms: Benzoic Acid (3,5,5-Trimethyl-1-Oxido-4H-Pyrazol-1-Ium-3-Yl) Ester; Nsc243006
• Molecular Formula: C₁₃H₁₆N₂O₃
• Molecular Weight: 248.28
• CAS Registry Number: 65441-83-0
• SMILES: C2=C(C(OC1(CC([N+](=O)[N-]1)(C)C)C)=O)C=CC=C2
• InChI: 1S/C13H16N2O3/c1-12(2)9-13(3,14-15(12)17)18-11(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: UUWGGTKQWYTOGN-UHFFFAOYSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 351.027°C at 760 mmHg (Cal.)
• Flash point: 166.095°C (Cal.)