1-[4-(chloromethyl)phenyl]-1H-imidazole

• ChemBase ID: 292518
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: ClCc1ccc(cc1)n1ccnc1
• Canonical SMILES: ClCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H9ClN2/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7H2
• InChIKey: DJAJKNDOAPELFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[4-(chloromethyl)phenyl]imidazole
• Synonyms: 1-(4-(Chloromethyl)phenyl)-1H-imidazole

Database IDs

• CAS Number: 789445-30-3
• PubChem SID: 180678049
• PubChem CID: 7063859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2312635
• LogD (pH = 7.4): 1.8343236
• Log P: 1.8723
• Molar Refractivity: 63.8733 cm^3
• Polarizability: 21.065657 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%