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| CAS No.: | 21169-71-1 |
|---|---|
| Name: | Isoxazole-5-carboxylic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C4H3NO3 |
| Molecular Weight: | 113.073 |
| Synonyms: | 5-Isoxazolecarboxylic acid;oxazole-5-carboxylate; |
| Density: | 1.449 g/cm3 |
| Melting Point: | 144-148 °C(lit.) |
| Boiling Point: | 321.2 °C at 760 mmHg |
| Flash Point: | 148.1 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | slightly yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-25-24-36-26 |
| PSA: | 63.33000 |
| LogP: | 0.37280 |
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Specification
The Isoxazole-5-carboxylic acid, with the CAS registry number 21169-71-1, is also known as Isoxazole-5-carboxylic acid, 95%. It belongs to the product categories of Oxazole & Isoxazole; Building Blocks; Heterocyclic Building Blocks; Isoxazoles. This chemical's molecular formula is C4H3NO3 and molecular weight is 113.07152. Its IUPAC name is called 1,2-oxazole-5-carboxylic acid. This chemical is slightly yellow powder. The product should be sealed and stored in cool, dry place.
Physical properties of Isoxazole-5-carboxylic acid: (1)ACD/LogP: -0.24; (2)ACD/LogD (pH 5.5): -3.12; (3)ACD/LogD (pH 7.4): -3.39; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.516; (12)Molar Refractivity: 23.57 cm3; (13)Molar Volume: 77.9 cm3; (14)Surface Tension: 60.5 dyne/cm; (15)Density: 1.449 g/cm3; (16)Flash Point: 148.1 °C; (17)Enthalpy of Vaporization: 59.43 kJ/mol; (18)Boiling Point: 321.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000125 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-methyl-isoxazole. This reaction will need reagent K2Cr2O7, H2SO4. The reaction time is 2 hours with reaction temperature of 0 °C. The yield is about 50%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(ON=C1)C(=O)O
(2)InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
(3)InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N