5-phenyl-1,2-oxazole

• ChemBase ID: 80608
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: n1ccc(c2ccccc2)o1
• Canonical SMILES: c1ccc(cc1)c1ccno1
• InChI: InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H
• InChIKey: BXQDLEHCXQQSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole
• IUPAC Traditional name: 5-phenyl-1,2-oxazole
• Synonyms: 1-(Isoxazol-5-yl)benzene; 5-Phenylisoxazole; 5-phenyl-1,2-oxazole

Database IDs

• CAS Number: 1006-67-3
• MDL Number: MFCD00090038
• PubChem SID: 162067728
• PubChem CID: 136800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9050152
• LogD (pH = 7.4): 1.9050176
• Log P: 1.9050177
• Molar Refractivity: 42.5137 cm^3
• Polarizability: 17.299297 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C
• Hydrophobicity(logP): 2.219

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%