2-(chloromethyl)-1H-imidazole

• ChemBase ID: 798612
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1c(ncc1)CCl
• Canonical SMILES: ClCc1ncc[nH]1
• InChI: InChI=1S/C4H5ClN2/c5-3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)
• InChIKey: UGHWFYKQWZHCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-imidazole
• IUPAC Traditional name: 2-(chloromethyl)-1H-imidazole
• Synonyms: 2-(chloromethyl)imidazole

Database IDs

• CAS Number: 40403-72-3

CALCULATED PROPERTIES

• Acid pKa: 12.606325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11489594
• LogD (pH = 7.4): 0.49049383
• Log P: 0.51518434
• Molar Refractivity: 28.2067 cm^3
• Polarizability: 10.847562 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%