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

• ChemBase ID: 307506
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(c(cnc1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1cncn1Cc1ccccc1
• InChI: InChI=1S/C11H11ClN2/c12-6-11-7-13-9-14(11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
• InChIKey: GQOQUUCIZBMRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 784182-26-9
• MDL Number: MFCD08691604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8429812
• LogD (pH = 7.4): 2.280201
• Log P: 2.3101683
• Molar Refractivity: 58.2665 cm^3
• Polarizability: 22.149878 Å^3
• Polar Surface Area: 17.82 Å^2