(4,5-dichloro-1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 54861
• Molecular Formular: C5H6Cl2N2O
• Molecular Mass: 181.01994
• Monoisotopic Mass: 179.98571818
• SMILES: n1c(c(n(c1CO)C)Cl)Cl
• Canonical SMILES: OCc1nc(c(n1C)Cl)Cl
• InChI: InChI=1S/C5H6Cl2N2O/c1-9-3(2-10)8-4(6)5(9)7/h10H,2H2,1H3
• InChIKey: QQBPEJFPFQWBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (4,5-dichloro-1-methylimidazol-2-yl)methanol
• Synonyms: (4,5-Dichloro-1-methyl-1H-imidazol-2-yl)methanol; 4,5-Dichloro-2-(hydroxymethyl)-1-methyl-1H-imidazole; (4,5-Dichloro-1-methyl-1H-imidazol-2-yl)methanol

Database IDs

• CAS Number: 1000684-06-9
• MDL Number: MFCD18904311
• PubChem SID: 162059624
• PubChem CID: 54759139

CALCULATED PROPERTIES

• Acid pKa: 13.938475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52737164
• LogD (pH = 7.4): 0.5275434
• Log P: 0.52754575
• Molar Refractivity: 40.7244 cm^3
• Polarizability: 15.416771 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%