1-(5-chloro-1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase ID: 256384
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1(c(ncc1Cl)C(O)C)C
• Canonical SMILES: Cn1c(C(O)C)ncc1Cl
• InChI: InChI=1S/C6H9ClN2O/c1-4(10)6-8-3-5(7)9(6)2/h3-4,10H,1-2H3
• InChIKey: OFMIUVSTOAUGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-chloro-1-methylimidazol-2-yl)ethanol
• Synonyms: 1-(5-chloro-1-methyl-1H-imidazol-2-yl)ethanol

Database IDs

• MDL Number: MFCD02603117
• PubChem SID: 164312294
• PubChem CID: 3144501

CALCULATED PROPERTIES

• Acid pKa: 13.842135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2329098
• LogD (pH = 7.4): 0.27156764
• Log P: 0.2720881
• Molar Refractivity: 39.3522 cm^3
• Polarizability: 15.174426 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%