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| CAS No.: | 17153-20-7 |
|---|---|
| Name: | 3-Methyl-4-isoxazolecarboxylic acid |
| Molecular Structure: | |
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| Formula: | C5H5NO3 |
| Molecular Weight: | 127.1 |
| Synonyms: | 3-Methylisoxazole-4-carboxylicacid;4-isoxazolecarboxylic acid, 3-methyl-;3-methyl-1,2-oxazole-4-carboxylic acid; |
| EINECS: | 681-430-1 |
| Density: | 1.348 g/cm3 |
| Melting Point: | 185-187 °C |
| Boiling Point: | 303.642 °C at 760 mmHg |
| Flash Point: | 137.438 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-36/37/39-22 |
| PSA: | 63.33000 |
| LogP: | 0.68120 |
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Specification
The IUPAC name of this chemical is 3-Methylisoxazole-4-carboxylic acid. With the CAS registry number 17153-20-7, it is also named as 4-Isoxazolecarboxylicacid,3-methyl-. In addition, the molecular formula is C5H5NO3 and the molecular weight is 127.10. It is a kind of white to light yellow crystal powder and belongs to the classes of Carboxylic Acids; Oxazoles, Isoxazoles; Benzoxazoles; API Intermediates; Carboxylic Acids; Oxazoles, Isoxazoles; Benzoxazoles. What's more, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about 3-Methylisoxazole-4-carboxylic acid are: (1)ACD/LogP: 0.22; (2)ACD/LogD (pH 5.5): -2.27; (3)ACD/LogD (pH 7.4): -2.91; (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)Polar Surface Area: 52.33 Å2; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 28.39 cm3; (14)Molar Volume: 94.2 cm3; (15)Polarizability: 11.25 ×10-24cm3; (16)Surface Tension: 53.7 dyne/cm; (17)Density: 1.348 g/cm3; (18)Flash Point: 137.4 °C; (19)Enthalpy of Vaporization: 57.44 kJ/mol; (20)Boiling Point: 303.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000404 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In addition, do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Although it is slightly harmful to the water, you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, do not put this material into surroundings.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1conc1C
(2)InChI: InChI=1/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
(3)InChIKey: YBLSBWHFPXDRHC-UHFFFAOYAP