4,5-dichloro-2-methyl-1H-imidazole

• ChemBase ID: 82410
• Molecular Formular: C4H4Cl2N2
• Molecular Mass: 150.99396
• Monoisotopic Mass: 149.9751535
• SMILES: n1c([nH]c(c1Cl)Cl)C
• Canonical SMILES: Cc1[nH]c(c(n1)Cl)Cl
• InChI: InChI=1S/C4H4Cl2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8)
• InChIKey: ZWRYWVBALYOSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-2-methyl-1H-imidazole
• Synonyms: 4,5-dichloro-2-methyl-1H-imidazole; 4,5-Dichloro-2-methylimidazole; 4,5-二氯-2-甲基咪唑

Database IDs

• CAS Number: 15965-33-0
• EC Number: 000-000-0
• MDL Number: MFCD00051639
• Beilstein Number: 606442
• PubChem SID: 162069529
• PubChem CID: 312390

CALCULATED PROPERTIES

• Acid pKa: 10.048603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1132985
• LogD (pH = 7.4): 1.1201637
• Log P: 1.1211177
• Molar Refractivity: 34.1255 cm^3
• Polarizability: 12.901653 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 248°C dec.

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%