1H-imidazol-2-ylmethanol

• ChemBase ID: 91004
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1c([nH]cc1)CO
• Canonical SMILES: OCc1ncc[nH]1
• InChI: InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)
• InChIKey: ZOMATQMEHRJKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-2-ylmethanol; (1H-imidazol-2-yl)methanol
• IUPAC Traditional name: 1H-imidazol-2-ylmethanol
• Synonyms: 1H-Imidazol-2-ylmethanol; 2-(Hydroxymethyl)-1H-imidazole 95%; 1H-imidazol-2-ylmethanol; (1H-IMIDAZOL-2-YL)-METHANOL

Database IDs

• CAS Number: 116177-22-1; 3724-26-3
• MDL Number: MFCD06202766
• PubChem SID: 162077708
• PubChem CID: 566830

CALCULATED PROPERTIES

• Acid pKa: 12.319663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3243684
• LogD (pH = 7.4): -0.85301113
• Log P: -0.8394075
• Molar Refractivity: 25.1557 cm^3
• Polarizability: 9.62776 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.067

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%