2-[1-(1H-imidazol-1-yl)ethenyl]phenol

• ChemBase ID: 252778
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=C)(n1cncc1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(=C)n1cncc1
• InChI: InChI=1S/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2
• InChIKey: AHQLCEQBXIBHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-imidazol-1-yl)ethenyl]phenol
• IUPAC Traditional name: 2-[1-(imidazol-1-yl)ethenyl]phenol
• Synonyms: 2-[1-(1H-imidazol-1-yl)vinyl]phenol

Database IDs

• CAS Number: 74204-47-0
• MDL Number: MFCD01566227
• PubChem SID: 164308688
• PubChem CID: 2805536

CALCULATED PROPERTIES

• Acid pKa: 9.174974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2442825
• LogD (pH = 7.4): 1.6798084
• Log P: 1.7195655
• Molar Refractivity: 55.2657 cm^3
• Polarizability: 20.851166 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%