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| CAS No.: | 398-99-2 |
|---|---|
| Name: | 2-METHYL-5-(TRIFLUOROMETHYL)BENZOTHIAZOLE |
| Molecular Structure: | |
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|
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| Formula: | C9H6F3NS |
| Molecular Weight: | 217.215 |
| Synonyms: | 2-Methyl-5-(trifluoromethyl)benzothiazole;2-Methyl-5-(trifluoromethyl)-1,3-benzothiazole; |
| EINECS: | 206-914-8 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 63 °C |
| Boiling Point: | 249.4 °C at 760 mmHg |
| Flash Point: | 104.7 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 41.13000 |
| LogP: | 3.62350 |
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Specification
The CAS register number of Benzothiazole,2-methyl-5-(trifluoromethyl)- is 398-99-2. It also can be called as 2-Methyl-5-(trifluoromethyl)benzothiazole and the IUPAC name about this chemical is 2-methyl-5-(trifluoromethyl)-1,3-benzothiazole. The molecular formula about this chemical is C9H6F3NS and the molecular weight is 217.21. It belongs to the Benzothiazole.
Physical properties about Benzothiazole,2-methyl-5-(trifluoromethyl)- are: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 2.98; (3)ACD/LogD (pH 7.4): 2.98; (4)ACD/BCF (pH 5.5): 107.91; (5)ACD/BCF (pH 7.4): 107.92; (6)ACD/KOC (pH 5.5): 992.79; (7)ACD/KOC (pH 7.4): 992.88; (8)#H bond acceptors: 1; (9)Polar Surface Area: 41.13Å2; (10)Index of Refraction: 1.558; (11)Molar Refractivity: 50.37 cm3; (12)Molar Volume: 156 cm3; (13)Polarizability: 19.97x10-24cm3; (14)Surface Tension: 36.3 dyne/cm; (15)Flash Point: 104.7 °C; (16)Enthalpy of Vaporization: 46.7 kJ/mol; (17)Boiling Point: 249.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0362 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc2nc(sc2cc1)C
(2)InChI: InChI=1/C9H6F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
(3)InChIKey: XXIOZBPOLWETSU-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H6F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
(5)Std. InChIKey: XXIOZBPOLWETSU-UHFFFAOYSA-N