5-phenyl-1,3-oxazole

• ChemBase ID: 93025
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: n1coc(c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H
• InChIKey: YPYPBEGIASEWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazole
• IUPAC Traditional name: 5-phenyl-1,3-oxazole
• Synonyms: 5-Phenyl-1,3-oxazole; 5-phenyloxazole

Database IDs

• CAS Number: 1006-68-4
• MDL Number: MFCD00067074
• PubChem SID: 162079723
• PubChem CID: 589311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4823575
• LogD (pH = 7.4): 1.4823636
• Log P: 1.4823637
• Molar Refractivity: 41.7811 cm^3
• Polarizability: 17.295752 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%