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

• ChemBase ID: 261306
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: n1c(n(c(c1Cl)CO)c1ccccc1)Cl
• Canonical SMILES: OCc1c(Cl)nc(n1c1ccccc1)Cl
• InChI: InChI=1S/C10H8Cl2N2O/c11-9-8(6-15)14(10(12)13-9)7-4-2-1-3-5-7/h1-5,15H,6H2
• InChIKey: ANQUTOMYTAUQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2,5-dichloro-3-phenylimidazol-4-yl)methanol
• Synonyms: (2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methanol

Database IDs

• MDL Number: MFCD12912851
• PubChem SID: 164317216
• PubChem CID: 45791766

CALCULATED PROPERTIES

• Acid pKa: 14.133553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1780896
• LogD (pH = 7.4): 2.1780999
• Log P: 2.1781
• Molar Refractivity: 71.5918 cm^3
• Polarizability: 23.806715 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%