3-(1H-1,2,4-Triazol-1-Yl)-1-Adamantanecarboxylic Acid
[CAS# 418805-51-3]

Identification

• Name: 3-(1H-1,2,4-Triazol-1-Yl)-1-Adamantanecarboxylic Acid
• Synonyms: (1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid; 3-(1,2,4-triazolyl)adamantanecarboxylic acid; 3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid
• Molecular Formula: C₁₃H₁₇N₃O₂
• Molecular Weight: 247.29
• CAS Registry Number: 418805-51-3
• SMILES: O=C(O)C42CC3CC(CC(n1ncnc1)(C2)C3)C4
• InChI: 1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
• InChIKey: NTUMBFHGMUZUBG-UHFFFAOYSA-N

Properties

• Density: 1.612g/cm³ (Cal.)
• Boiling point: 454.973°C at 760 mmHg (Cal.)
• Flash point: 228.96°C (Cal.)
• Refractive index: 1.792 (Cal.)

Safety Data

• Safety Description: IRRITANT