ethyl 1,3-oxazole-4-carboxylate

• ChemBase ID: 64132
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(ncoc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cocn1
• InChI: InChI=1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3
• InChIKey: UBESIXFCSFYQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,3-oxazole-4-carboxylate
• Synonyms: ethyl 1,3-oxazole-4-carboxylate; oxazole-4-carboxylic acid ethyl ester; Ethyl oxazole-4-carboxylate; 4-(Ethoxycarbonyl)-1,3-oxazole; Ethyl 1,3-oxazole-4-carboxylate 97%; Oxazole-4-carboxylic acid ethyl ester; Ethyl 4-oxazolecarboxylate; 噁唑-4-羧酸乙酯; 4-噁唑甲酸乙酯

Database IDs

• CAS Number: 23012-14-8
• MDL Number: MFCD04114940
• PubChem SID: 162029871
• PubChem CID: 2763217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66127247
• LogD (pH = 7.4): 0.66127247
• Log P: 0.46127245
• Molar Refractivity: 33.1693 cm^3
• Polarizability: 12.696571 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.177 g/mL at 25 °C; 1.77
• Refractive Index: n20/D 1.467
• Hydrophobicity(logP): 0.072

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H7NO3

DETAILS

Sigma Aldrich - 696625

Packaging
1 g in glass bottle