4-Isothiocyanato-1,5-Dimethyl-2-Phenyl-1,2-Dihydro-Pyrazol-3-One
[CAS# 91397-03-4]

Identification

• Name: 4-Isothiocyanato-1,5-Dimethyl-2-Phenyl-1,2-Dihydro-Pyrazol-3-One
• Synonyms: 4-Isothiocyanato-1,5-Dimethyl-2-Phenyl-Pyrazol-3-One; 4-Isothiocyanato-1,5-Dimethyl-2-Phenyl-3-Pyrazolone; 2,3-Dimethyl-5-Oxo-1-Phenyl-3-Pyrazolin-4-Yl Isothiocyanate
• Molecular Formula: C₁₂H₁₁N₃OS
• Molecular Weight: 245.30
• CAS Registry Number: 91397-03-4
• SMILES: S=C=NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
• InChI: 1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: GJYUDKCCGFCEBA-UHFFFAOYSA-N

Properties

• Density: 1.231g/cm³ (Cal.)
• Boiling point: 366.369°C at 760 mmHg (Cal.)
• Flash point: 175.374°C (Cal.)