(1-benzyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 61391
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c(ncc1)CO)Cc1ccccc1
• Canonical SMILES: OCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C11H12N2O/c14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h1-7,14H,8-9H2
• InChIKey: SGIKRGDBBXWNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1-benzylimidazol-2-yl)methanol
• Synonyms: (1-Benzyl-1H-imidazol-2-yl)methanol; (1-Benzyl-1H-imidazol-2-yl)methanol; 1-Benzyl-2-(hydroxymethyl)-1H-imidazole 97%

Database IDs

• CAS Number: 5376-10-3
• MDL Number: MFCD00174260
• PubChem SID: 162027132
• PubChem CID: 311778

CALCULATED PROPERTIES

• Acid pKa: 13.999502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73839515
• LogD (pH = 7.4): 1.1004356
• Log P: 1.1087416
• Molar Refractivity: 54.665 cm^3
• Polarizability: 20.953217 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.717

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%