2-(chloromethyl)-1-(propan-2-yl)-1H-imidazole hydrochloride

• ChemBase ID: 285114
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1(c(ncc1)CCl)C(C)C.Cl
• Canonical SMILES: ClCc1nccn1C(C)C.Cl
• InChI: InChI=1S/C7H11ClN2.ClH/c1-6(2)10-4-3-9-7(10)5-8;/h3-4,6H,5H2,1-2H3;1H
• InChIKey: BOMKBCQKTDCQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(propan-2-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-isopropylimidazole hydrochloride
• Synonyms: 2-(chloromethyl)-1-(propan-2-yl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD09908412
• PubChem SID: 180670645
• PubChem CID: 73994660

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.99258065
• LogD (pH = 7.4): 1.4965545
• Log P: 1.5122434
• Molar Refractivity: 42.2708 cm^3
• Polarizability: 16.257214 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%