ethyl 1,3-oxazole-5-carboxylate

• ChemBase ID: 87816
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: n1coc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnco1
• InChI: InChI=1S/C6H7NO3/c1-2-9-6(8)5-3-7-4-10-5/h3-4H,2H2,1H3
• InChIKey: KRMORCCAHXFIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 1,3-oxazole-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-1,3-oxazole; Ethyl 1,3-oxazole-5-carboxylate; 5-Oxazolecarboxylic acid ethyl ester; Ethyl 5-oxazolecarboxylate; Ethyl oxazole-5-carboxylate; 5-噁唑甲酸乙酯; 噁唑-5-羧酸乙酯

Database IDs

• CAS Number: 118994-89-1
• MDL Number: MFCD04114930
• PubChem SID: 162074856
• PubChem CID: 10964603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1954232
• LogD (pH = 7.4): 0.19542325
• Log P: 0.19542325
• Molar Refractivity: 33.4188 cm^3
• Polarizability: 12.696671 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C
• Density: 1.163 g/mL at 25 °C
• Refractive Index: n20/D 1.468

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C6H7NO3

DETAILS

Sigma Aldrich - 720763

Packaging
1 g in glass bottle