1-[4-(chloromethyl)phenyl]-1H-imidazole hydrochloride

• ChemBase ID: 250542
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: n1(cncc1)c1ccc(cc1)CCl.Cl
• Canonical SMILES: ClCc1ccc(cc1)n1cncc1.Cl
• InChI: InChI=1S/C10H9ClN2.ClH/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;/h1-6,8H,7H2;1H
• InChIKey: TUBLLDREIYZEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)phenyl]-1H-imidazole hydrochloride
• IUPAC Traditional name: 1-[4-(chloromethyl)phenyl]imidazole hydrochloride
• Synonyms: 1-(4-(Chloromethyl)phenyl)-1H-imidazole hydrochloride; 1-[4-(chloromethyl)phenyl]-1H-imidazole hydrochloride

Database IDs

• CAS Number: 86718-09-4
• MDL Number: MFCD08445302
• PubChem SID: 164306452
• PubChem CID: 19794662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2312635
• LogD (pH = 7.4): 1.8343236
• Log P: 1.8723
• Molar Refractivity: 63.8733 cm^3
• Polarizability: 21.065657 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl