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| CAS No.: | 182344-56-5 |
|---|---|
| Name: | 2-Chloro-4-fluorobenzothiazole |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H3ClFNS |
| Molecular Weight: | 187.62 |
| Synonyms: | 2-Chloro-4-fluoro-1,3-benzothiazole; |
| Density: | 1.532 g/cm3 |
| Boiling Point: | 253 °C at 760 mmHg |
| Flash Point: | 106.8 °C |
| PSA: | 41.13000 |
| LogP: | 3.08880 |
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Specification
The 2-Chloro-4-fluorobenzothiazole with the cas number 182344-56-5 is also called Benzothiazole,2-chloro-4-fluoro-. The systematic name is 2-chloro-4-fluoro-1,3-benzothiazole. Its molecular formula is C7H3ClFNS. The product category is Benzothiazole.
The properties of the chemical are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 253.41; (6)ACD/BCF (pH 7.4): 253.41; (7)ACD/KOC (pH 5.5): 1829.23; (8)ACD/KOC (pH 7.4): 1829.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 45.45 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 18.02×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Enthalpy of Vaporization: 47.05 kJ/mol; (19)Vapour Pressure: 0.0299 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc2sc(Cl)nc12
(2)InChI: InChI=1/C7H3ClFNS/c8-7-10-6-4(9)2-1-3-5(6)11-7/h1-3H
(3)InChIKey: VCSYBEOXGIHVTR-UHFFFAOYAQ