2-[4-(chloromethyl)phenoxymethyl]-1-methyl-1H-imidazole hydrochloride

• ChemBase ID: 259445
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: c1(n(ccn1)C)COc1ccc(cc1)CCl.Cl
• Canonical SMILES: ClCc1ccc(cc1)OCc1nccn1C.Cl
• InChI: InChI=1S/C12H13ClN2O.ClH/c1-15-7-6-14-12(15)9-16-11-4-2-10(8-13)3-5-11;/h2-7H,8-9H2,1H3;1H
• InChIKey: QUXUWBPSUQSSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenoxymethyl]-1-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-[4-(chloromethyl)phenoxymethyl]-1-methylimidazole hydrochloride
• Synonyms: 2-[4-(chloromethyl)phenoxymethyl]-1-methyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD11858053
• PubChem SID: 164315355
• PubChem CID: 42962680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9103678
• LogD (pH = 7.4): 2.2963774
• Log P: 2.3056622
• Molar Refractivity: 64.1792 cm^3
• Polarizability: 24.672443 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%