4-(chloromethyl)-1H-imidazole

• ChemBase ID: 307326
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1c(c[nH]c1)CCl
• Canonical SMILES: ClCc1c[nH]cn1
• InChI: InChI=1S/C4H5ClN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)
• InChIKey: HCGYTFXTHWTYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23785-22-0
• MDL Number: MFCD01364922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.122655265
• LogD (pH = 7.4): 0.49653745
• Log P: 0.5234898
• Molar Refractivity: 28.3575 cm^3
• Polarizability: 10.846433 Å^3
• Polar Surface Area: 28.68 Å^2
• Acid pKa: 12.903617
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%