ethyl 5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 142513
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CCOC(=O)c1cnoc1C
• Canonical SMILES: CCOC(=O)c1cnoc1C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-8-11-5(6)2/h4H,3H2,1-2H3
• InChIKey: KOMSQTMQKWSQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 5-Methylisoxazole-4-carboxylic acid ethyl ester; Ethyl 5-methylisoxazole-4-carboxylate; ethyl 5-methylisoxazole-4-carboxylate; 5-甲基异噁唑-4-甲酸乙酯; 5-甲基-4-异噁唑甲酸乙酯

Database IDs

• CAS Number: 51135-73-0
• EC Number: 000-000-0
• MDL Number: MFCD01631119
• Beilstein Number: 122097
• PubChem SID: 162236742
• PubChem CID: 7009317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8976371
• LogD (pH = 7.4): 0.8976374
• Log P: 0.8976375
• Molar Refractivity: 39.4236 cm^3
• Polarizability: 14.441911 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/15mm
• Flash Point: 199.4 °F; 93 °C
• Density: 1.118 g/mL at 25 °C
• Refractive Index: 1.4597; n20/D 1.460

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - 681016

Packaging
5, 25 g in glass bottle