3-(1H-1,2,4-Triazol-1-Yl)-2-Butanone
[CAS# 106836-80-0]

Identification

• Name: 3-(1H-1,2,4-Triazol-1-Yl)-2-Butanone
• Synonyms: 1-(3-Oxobut-2-yl)-1H-1,2,4-triazole; 3-(1,2,4-triazolyl)butan-2-one; 3-(1H-1,2,4-Triazol-1-yl)-2-butanone
• Molecular Formula: C₆H₉N₃O
• Molecular Weight: 139.16
• CAS Registry Number: 106836-80-0
• SMILES: O=C(C(n1ncnc1)C)C
• InChI: 1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3
• InChIKey: LFAGOYHWDZARPP-UHFFFAOYSA-N

Properties

• Density: 1.198g/cm³ (Cal.)
• Melting point: 0.5°C (Expl.)
• Boiling point: 93-95°C (Expl.)
• Flash point: 113.024°C (Cal.)
• Refractive index: 1.571 (Cal.)

Safety Data

• Safety Description: IRRITANT