1-benzyl-2-(chloromethyl)-1H-imidazole

• ChemBase ID: 309283
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(c(ncc1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2
• InChIKey: VDIVGSUHQVOULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58610-70-1
• MDL Number: MFCD04037272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9517338
• LogD (pH = 7.4): 2.4481554
• Log P: 2.4633336
• Molar Refractivity: 57.716 cm^3
• Polarizability: 22.151222 Å^3
• Polar Surface Area: 17.82 Å^2