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| CAS No.: | 340736-76-7 |
|---|---|
| Name: | 4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C10H5F3N2O3 |
| Molecular Weight: | 258.157 |
| Synonyms: | 4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid;benzoic acid, 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]- |
| Density: | 1.519 g/cm3 |
| Melting Point: | 169-171 °C |
| Boiling Point: | 345.625 °C at 760 mmHg |
| Flash Point: | 162.828 °C |
| PSA: | 76.22000 |
| LogP: | 2.45360 |
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Specification
This chemical is called 4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid, and its CAS registry number is 340736-76-7. With the molecular formula of C10H5F3N2O3, its molecular weight is 258.15.
Other characteristics of the 4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid can be summarised as followings: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.22 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 51.237 cm3; (15)Molar Volume: 170 cm3; (16)Polarizability: 20.312×10-24cm3; (17)Surface Tension: 45.797 dyne/cm; (18)Density: 1.519 g/cm3; (19)Flash Point: 162.828 °C; (20)Enthalpy of Vaporization: 62.235 kJ/mol; (21)Boiling Point: 345.625 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)c1nc(no1)c2ccc(C(=O)O)cc2
2.InChI: InChI=1/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)
3.InChIKey: WJQLFPSEXHEXRM-UHFFFAOYAT