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

• ChemBase ID: 254654
• Molecular Formular: C5H6Cl2F2N2
• Molecular Mass: 203.0173464
• Monoisotopic Mass: 201.98761
• SMILES: n1(c(ncc1)CCl)C(F)F.Cl
• Canonical SMILES: ClCc1nccn1C(F)F.Cl
• InChI: InChI=1S/C5H5ClF2N2.ClH/c6-3-4-9-1-2-10(4)5(7)8;/h1-2,5H,3H2;1H
• InChIKey: GQOFCWFCNXJOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09284930
• PubChem SID: 164310564
• PubChem CID: 16334830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3983821
• LogD (pH = 7.4): 1.6606094
• Log P: 1.6656187
• Molar Refractivity: 33.1123 cm^3
• Polarizability: 12.41348 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): 0.845

Product Information

• Purity: 95%