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

• ChemBase ID: 312470
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: c1(nc[nH]c1C)CCl
• Canonical SMILES: Cc1c(CCl)nc[nH]1
• InChI: InChI=1S/C5H7ClN2/c1-4-5(2-6)8-3-7-4/h3H,2H2,1H3,(H,7,8)
• InChIKey: APZXPRHPPCTRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-methyl-1H-imidazole
• IUPAC Traditional name: 4-(chloromethyl)-5-methyl-1H-imidazole
• Synonyms: 4-(chloromethyl)-5-methyl-1H-imidazole

Database IDs

• CAS Number: 69395-89-7
• MDL Number: MFCD19216436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16129658
• LogD (pH = 7.4): 0.6334911
• Log P: 0.7230511
• Molar Refractivity: 33.5072 cm^3
• Polarizability: 12.598242 Å^3
• Polar Surface Area: 28.68 Å^2