1,2-oxazol-5-yl acetate

• ChemBase ID: 296021
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: CC(=O)Oc1ccno1
• Canonical SMILES: CC(=O)Oc1ccno1
• InChI: InChI=1S/C5H5NO3/c1-4(7)8-5-2-3-6-9-5/h2-3H,1H3
• InChIKey: FVJKTWJWVXOYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-5-yl acetate
• IUPAC Traditional name: 1,2-oxazol-5-yl acetate
• Synonyms: Isoxazole-5-carboxylic acid methyl ester; Methyl isoxazole-5-carboxylate; 异恶唑-5-羧酸甲酯

Database IDs

• CAS Number: 15055-81-9
• MDL Number: MFCD01570794
• PubChem SID: 180681552
• PubChem CID: 42552872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.034342937
• LogD (pH = 7.4): 0.034343194
• Log P: 0.034343198
• Molar Refractivity: 27.8857 cm^3
• Polarizability: 10.893921 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%