1,2-oxazole-5-carboxylic acid

• ChemBase ID: 12869
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: c1cnoc1C(=O)O
• Canonical SMILES: OC(=O)c1ccno1
• InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
• InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 1,2-oxazole-5-carboxylic acid
• Synonyms: Isoxazole-5-carboxylic acid; 5-Carboxyisoxazole; 1,2-Oxazole-5-carboxylic acid; 5-Carboxy-1,2-oxazole; Isoxazole-5-carboxylic acid 98%; Isoxazole-5-carboxylic acid; 异噁唑-5-甲酸; 异恶唑5-甲酸

Database IDs

• CAS Number: 21169-71-1
• MDL Number: MFCD00156151
• PubChem SID: 160976176; 24882764
• PubChem CID: 2060599

CALCULATED PROPERTIES

• Acid pKa: 2.9320776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.608701
• LogD (pH = 7.4): -3.5667465
• Log P: -0.08462475
• Molar Refractivity: 24.6337 cm^3
• Polarizability: 8.876851 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C; 141-144°C; 144-148 °C(lit.); 144-148°C
• Partition Coefficient: 0.424
• Hydrophobicity(logP): 0.347

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 636258

Packaging
1, 5 g in glass bottle