ethyl 3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 302457
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CCOC(=O)c1conc1C
• Canonical SMILES: CCOC(=O)c1conc1C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-11-8-5(6)2/h4H,3H2,1-2H3
• InChIKey: AEWHICNMVQOWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 3-Methylisoxazole-4-carboxylic acid ethyl ester; Ethyl 3-methylisoxazole-4-carboxylate; ETHYL 3-METHYLISOXAZOLE-4-CARBOXYLATE; 3-甲基异唑-4-甲酸乙酯

Database IDs

• CAS Number: 20328-15-8
• MDL Number: MFCD01075736
• Beilstein Number: 1072756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8294459
• LogD (pH = 7.4): 0.8294463
• Log P: 0.8294463
• Molar Refractivity: 38.8654 cm^3
• Polarizability: 14.439307 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64°C/0.6mm
• Refractive Index: 1.4595

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%