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| CAS No.: | 261350-46-3 |
|---|---|
| Name: | 4-Methylisoxazole-5-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C5H5NO3 |
| Molecular Weight: | 127.1 |
| Synonyms: | 4-Methyl-5-isoxazolecarboxylicacid; |
| Density: | 1.348 g/cm3 |
| Boiling Point: | 309.684 °C at 760 mmHg |
| Flash Point: | 141.092 °C |
| PSA: | 63.33000 |
| LogP: | 0.68120 |
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Specification
The 4-Methylisoxazole-5-carboxylic acid, with the CAS registry number 261350-46-3, is also known as 4-Methyl-5-isoxazolecarboxylic acid and 5-Isoxazolecarboxylic acid,4-methyl-. This chemical's molecular formula is C5H5NO3 and molecular weight is 127.10. What's more, its systematic name is called 4-Methyl-1,2-oxazole-5-carboxylic acid.
Physical properties about 4-Methylisoxazole-5-carboxylic acid are: (1) ACD/LogP: 0.64; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 4; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 1; (10) Polar Surface Area: 63.33 Å2; (11) Index of Refraction: 1.514; (12) Molar Refractivity: 28.399 cm3; (13) Molar Volume: 94.256 cm3; (14) Surface Tension: 53.715 dyne/cm; (15) Density: 1.348 g/cm3; (16) Flash Point: 141.092 °C; (17) Enthalpy of Vaporization: 58.12 kJ/mol; (18) Boiling Point: 309.684 °C at 760 mmHg; (19) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:OC(=O)c1oncc1C
(2) InChI:InChI=1/C5H5NO3/c1-3-2-6-9-4(3)5(7)8/h2H,1H3,(H,7,8)
(3) InChIKey:RITPLLYUVXGBFT-UHFFFAOYAV