1-(2-chloroethyl)-1H-imidazole hydrochloride

• ChemBase ID: 249745
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: n1cn(cc1)CCCl.Cl
• Canonical SMILES: ClCCn1cncc1.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c6-1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2;1H
• InChIKey: LXILQBZVZYRMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)imidazole hydrochloride
• Synonyms: 1-(2-chloroethyl)-1H-imidazole hydrochloride

Database IDs

• CAS Number: 18994-78-0
• MDL Number: MFCD00799332
• PubChem SID: 164305655
• PubChem CID: 2757503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.21112391
• LogD (pH = 7.4): 0.6754478
• Log P: 0.7429417
• Molar Refractivity: 33.2528 cm^3
• Polarizability: 12.596484 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%
• Salt Data: HCl