1-tert-butyl-2-chloro-1H-imidazole

• ChemBase ID: 64373
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(ncc1)Cl)C(C)(C)C
• Canonical SMILES: CC(n1ccnc1Cl)(C)C
• InChI: InChI=1S/C7H11ClN2/c1-7(2,3)10-5-4-9-6(10)8/h4-5H,1-3H3
• InChIKey: HGALHYIWAIAMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-chloro-1H-imidazole
• IUPAC Traditional name: 1-tert-butyl-2-chloroimidazole
• Synonyms: 2-Chloro-1-(tert-butyl)-1H-imidazole

Database IDs

• CAS Number: 1053655-54-1
• MDL Number: MFCD10699140
• PubChem SID: 162030112
• PubChem CID: 37818422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.026196
• LogD (pH = 7.4): 2.046164
• Log P: 2.0464258
• Molar Refractivity: 42.741 cm^3
• Polarizability: 16.389206 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false