5-(4-ethynylphenyl)-1,3-oxazole

• ChemBase ID: 92539
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: n1coc(c1)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)c1cnco1
• InChI: InChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H
• InChIKey: CYRYZDZQFDRTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethynylphenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-ethynylphenyl)-1,3-oxazole
• Synonyms: 5-(4-ethynylphenyl)-1,3-oxazole; 4-(1,3-Oxazol-5-yl)phenylacetylene; 5-(4-Ethynylphenyl)-1,3-oxazole 97%

Database IDs

• CAS Number: 501944-63-4
• MDL Number: MFCD08435847
• PubChem SID: 162079237
• PubChem CID: 18525707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6331925
• LogD (pH = 7.4): 1.6331989
• Log P: 1.633199
• Molar Refractivity: 46.9534 cm^3
• Polarizability: 19.869106 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-77.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%