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

• ChemBase ID: 258994
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(c(ncc1)CO)C=C
• Canonical SMILES: OCc1nccn1C=C
• InChI: InChI=1S/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h2-4,9H,1,5H2
• InChIKey: BJIUWZYBYKQRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethenyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1-ethenylimidazol-2-yl)methanol
• Synonyms: (1-ethenyl-1H-imidazol-2-yl)methanol

Database IDs

• MDL Number: MFCD11857908
• PubChem SID: 164314904
• PubChem CID: 535277

CALCULATED PROPERTIES

• Acid pKa: 13.969249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36499667
• LogD (pH = 7.4): -0.11571407
• Log P: -0.11105706
• Molar Refractivity: 33.7446 cm^3
• Polarizability: 13.116905 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%