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3-Methyl-4-isoxazolecarboxylic acid

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Name

3-Methyl-4-isoxazolecarboxylic acid

EINECS 681-430-1
CAS No. 17153-20-7 Density 1.348 g/cm3
PSA 63.33000 LogP 0.68120
Solubility N/A Melting Point 185-187 °C
Formula C5H5NO3 Boiling Point 303.642 °C at 760 mmHg
Molecular Weight 127.1 Flash Point 137.438 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36-36/37/39-22 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 17153-20-7 (3-Methyl-4-isoxazolecarboxylic acid) Hazard Symbols IrritantXi
Synonyms

3-Methylisoxazole-4-carboxylicacid;4-isoxazolecarboxylic acid, 3-methyl-;3-methyl-1,2-oxazole-4-carboxylic acid;

 

3-Methyl-4-isoxazolecarboxylic acid 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

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