3-Tert-Butyl-1-Phenyl-2-Pyrazolin-5-One
[CAS# 6631-89-6]

Identification

• Name: 3-Tert-Butyl-1-Phenyl-2-Pyrazolin-5-One
• Synonyms: Nsc57945; 3-Tert-Butyl-1-Phenyl-2-Pyrazolin-5-One; St5109109
• Molecular Formula: C₁₃H₁₆N₂O
• Molecular Weight: 216.28
• CAS Registry Number: 6631-89-6
• SMILES: C2=C(N1N=C(CC1=O)C(C)(C)C)C=CC=C2
• InChI: 1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 108-113°C (Expl.)
• Boiling point: 353.6±11.0°C at 760 mmHg (Cal.)
• Flash point: 167.7±19.3°C (Cal.)

Safety Data

• Safety Description: CAUTION: May irritate eyes, skin, and respiratory tract