5-(chloromethyl)-2-methyl-1H-imidazole

• ChemBase ID: 803408
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: [nH]1c(ncc1CCl)C
• Canonical SMILES: Cc1ncc([nH]1)CCl
• InChI: InChI=1S/C5H7ClN2/c1-4-7-3-5(2-6)8-4/h3H,2H2,1H3,(H,7,8)
• InChIKey: VAVBLSHGHBUHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methyl-1H-imidazole
• IUPAC Traditional name: 4-(chloromethyl)-2-methyl-3H-imidazole
• Synonyms: 5-(CHLOROMETHYL)-2-METHYL-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Log P: 0.48508373
• Molar Refractivity: 33.1979 cm^3
• Polarizability: 12.598125 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.142398
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49745223
• LogD (pH = 7.4): 0.3096715

PROPERTIES

Product Information

• Purity: 98%