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

• ChemBase ID: 64102
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: n1(c(ncc1)CCl)Cc1ccccc1.Cl
• Canonical SMILES: ClCc1nccn1Cc1ccccc1.Cl
• InChI: InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H
• InChIKey: IOOCHXMDSFPOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19276-03-0
• MDL Number: MFCD00035210
• PubChem SID: 162029841
• PubChem CID: 2779243

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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 192°C
• Hydrophobicity(logP): 2.317

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%