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

• ChemBase ID: 307512
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1(c(cnc1)CCl)C
• Canonical SMILES: Cn1cncc1CCl
• InChI: InChI=1S/C5H7ClN2/c1-8-4-7-3-5(8)2-6/h3-4H,2H2,1H3
• InChIKey: PECUDCBUFUGTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89180-90-5
• MDL Number: MFCD09055350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.104451545
• LogD (pH = 7.4): 0.55105317
• Log P: 0.5856951
• Molar Refractivity: 33.6539 cm^3
• Polarizability: 12.594806 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%