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| CAS No.: | 1736-21-6 |
|---|---|
| Name: | 3-(4-FLUOROPHENYL)-5-METHYL-4-ISOXAZOLECARBOXYLIC ACID |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C11H8FNO3 |
| Molecular Weight: | 221.188 |
| Synonyms: | 4-Isoxazolecarboxylicacid, 3-(p-fluorophenyl)-5-methyl- (7CI,8CI);3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid; |
| Density: | 1.35g/cm3 |
| Melting Point: | 198-202 °C |
| Boiling Point: | 361.6 °C at 760 mmHg |
| Flash Point: | 172.5 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 63.33000 |
| LogP: | 2.48730 |
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Specification
The 4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-, with CAS registry number 1736-21-6, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Isoxazoles. It has the systematic name of 3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylic acid. And the chemical formula of this chemical is C11H8FNO3.
Physical properties of 4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.85; (4)ACD/LogD (pH 7.4): -2.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 52.98 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 21×10-24cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 172.5 °C; (20)Enthalpy of Vaporization: 64.09 kJ/mol; (21)Boiling Point: 361.6 °C at 760 mmHg; (22)Vapour Pressure: 7.36E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc2ccc(c1noc(c1C(=O)O)C)cc2
(2)InChI: InChI=1/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
(3)InChIKey: PDEGBONVUJDOFN-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
(5)Std. InChIKey: PDEGBONVUJDOFN-UHFFFAOYSA-N