1,3-oxazole-5-carboxylic acid

• ChemBase ID: 87836
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: n1coc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnco1
• InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
• InChIKey: QCGMEWVZBGQOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-oxazole-5-carboxylic acid
• Synonyms: 5-Carboxy-1,3-oxazole; 1,3-Oxazole-5-carboxylic acid 98%; Oxazole-5-carboxylic acid; 5-Oxazolecarboxylic acid; 5-Oxazolecarboxylic acid; Oxazole-5-carboxylic acid; Oxazole-5-carboxylic acid; 1,3-oxazole-5-carboxylic acid; 噁唑-5-甲酸; 5-噁唑甲酸; 5-羧基唑

Database IDs

• CAS Number: 118994-90-4
• MDL Number: MFCD04114931
• PubChem SID: 162074876
• PubChem CID: 16340557

CALCULATED PROPERTIES

• Log P: -0.50727874
• Molar Refractivity: 23.9011 cm^3
• Polarizability: 8.872042 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.9679863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9989696
• LogD (pH = 7.4): -3.9855528

PROPERTIES

Physical Property

• Melting Point: 195-197°C; 226 - 230°C; 226-230 °C; ca 245°C dec.
• Hydrophobicity(logP): -0.025

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H3NO3

DETAILS

Sigma Aldrich - 722111

Packaging
500 mg in glass bottle