2-butyl-4-chloro-1H-imidazole

• ChemBase ID: 163254
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: c1(c[nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c[nH]1)Cl
• InChI: InChI=1S/C7H11ClN2/c1-2-3-4-7-9-5-6(8)10-7/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: RWWOVHMHAGJPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-chloro-1H-imidazole; 2-butyl-5-chloro-1H-imidazole
• IUPAC Traditional name: 2-butyl-4-chloro-1H-imidazole; 2-butyl-4-chloro-3H-imidazole
• Synonyms: 2-n-Butyl-5-chloro-1H-imidazole; 2-Butyl-5-chloro-1H-imidazole

Database IDs

• CAS Number: 158365-99-2
• PubChem SID: 162257389
• PubChem CID: 10583068

CALCULATED PROPERTIES

• Acid pKa: 10.744342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3284105
• LogD (pH = 7.4): 1.8680309
• Log P: 1.886569
• Molar Refractivity: 42.0883 cm^3
• Polarizability: 16.33691 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; MethanolChloroform
• Apperance: Brown SolidLight Brown Solid
• Melting Point: 86-88°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%