2-tert-butyl-1H-imidazole

• ChemBase ID: 58837
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: [nH]1ccnc1C(C)(C)C
• Canonical SMILES: CC(c1ncc[nH]1)(C)C
• InChI: InChI=1S/C7H12N2/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3,(H,8,9)
• InChIKey: CTUNHIMNHSKDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-imidazole
• IUPAC Traditional name: 2-tert-butyl-1H-imidazole
• Synonyms: 2-tert-Butyl-1H-imidazole

Database IDs

• CAS Number: 36947-69-0
• MDL Number: MFCD16618480
• PubChem SID: 162063600
• PubChem CID: 498442

CALCULATED PROPERTIES

• Acid pKa: 13.538286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79752994
• LogD (pH = 7.4): 1.6064448
• Log P: 1.777377
• Molar Refractivity: 37.1559 cm^3
• Polarizability: 14.429419 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false