4,5-dichloro-1-methyl-1H-imidazole

• ChemBase ID: 122974
• Molecular Formular: C4H4Cl2N2
• Molecular Mass: 150.99396
• Monoisotopic Mass: 149.9751535
• SMILES: n1c(c(n(c1)C)Cl)Cl
• Canonical SMILES: Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C4H4Cl2N2/c1-8-2-7-3(5)4(8)6/h2H,1H3
• InChIKey: VVYQLPWYFQBZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-methylimidazole
• Synonyms: 4,5-Dichloro-1-methylimidazole; 4,5-dichloro-1-methyl-1H-imidazole; 4,5-二氯-1-甲基咪唑

Database IDs

• CAS Number: 1192-53-6
• MDL Number: MFCD00067911
• PubChem SID: 162217327
• PubChem CID: 591536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2199864
• LogD (pH = 7.4): 1.2217071
• Log P: 1.221729
• Molar Refractivity: 34.5815 cm^3
• Polarizability: 12.906315 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%