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| | 2-Bromo-1,3-benzothiazole Basic information |
| Product Name: | 2-Bromo-1,3-benzothiazole | | Synonyms: | 2-Bromo-1,2-benzothiazole;2-BroMobenzothiazole 95%;2-BROMO-1,3-BENZOTHIAZOLE;Benzothiazole, 2-bromo- (7CI,8CI,9CI);2-Bromo-1,3-benzothiazole ,97%;2-Bromobenzothiazole >;2-Benzothiazolyl Bromide;2-BROMOBENZOTHIAZOLE | | CAS: | 2516-40-7 | | MF: | C7H4BrNS | | MW: | 214.08 | | EINECS: | 610-851-5 | | Product Categories: | BENZOTHIAZOLE;Halides;Thiazoles, Isothiazoles &Benzothiazoles;Thiazoles, Isothiazoles & Benzothiazoles | | Mol File: | 2516-40-7.mol |  |
| | 2-Bromo-1,3-benzothiazole Chemical Properties |
| Melting point | 39-43 °C | | Boiling point | 125°C/7mmHg(lit.) | | density | 1.748±0.06 g/cm3(Predicted) | | Fp | >110°(230°F) | | storage temp. | Keep in dark place,Sealed in dry,Room Temperature | | pka | -0.23±0.10(Predicted) | | form | Crystalline Solid | | color | Pale yellow | | Water Solubility | Slightly soluble in water. | | InChI | InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | | InChIKey | DRLMMVPCYXFPEP-UHFFFAOYSA-N | | SMILES | S1C2=CC=CC=C2N=C1Br | | CAS DataBase Reference | 2516-40-7(CAS DataBase Reference) |
| Hazard Codes | Xn,Xi | | Risk Statements | 20/21/22-36/37/38-36-22 | | Safety Statements | 26-36/37/39 | | RIDADR | 2811 | | WGK Germany | 3 | | Hazard Note | Irritant | | HazardClass | 6.1 | | PackingGroup | Ⅲ | | HS Code | 29342000 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 3 Oral
Eye Irrit. 2 |
| | 2-Bromo-1,3-benzothiazole Usage And Synthesis |
| Chemical Properties | White to light brown solid | | Uses | 2-Bromobenzothiazole, is used as a pharmaceutical intermediate. | | Synthesis | General procedure for the synthesis of 2-bromobenzothiazole from benzothiazole: Benzothiazole (1 mmol, 135.9 mg), carbon tetrabromide (1.1 mmol, 364.8 mg), 5 mL of N,N-dimethylformamide, and sodium tert-butoxide (4.0 mmol, 384.4 mg) were sequentially added to a 10 mL round-bottom flask. The reaction mixture was stirred at room temperature for 3 hours, during which time the progress of the reaction was monitored by thin layer chromatography (TLC). After completion of the reaction, the mixture was poured into water and extracted with dichloromethane. The organic phases were combined and dried with anhydrous sodium sulfate. Subsequently, the dichloromethane was removed by rotary evaporator to obtain the crude product. The crude product was purified by silica gel column chromatography using petroleum ether and ethyl acetate (v/v=30:1) as eluents to give 2-bromobenzothiazole (light yellow oily liquid, 199 mg, 93% yield). | | References | [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 6, p. 886 - 890
[2] Patent: CN107501023, 2017, A. Location in patent: Paragraph 0051; 0052
[3] Organic Letters, 2009, vol. 11, # 2, p. 421 - 423
[4] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8309 - 8313
[5] European Journal of Organic Chemistry, 2013, # 9, p. 1644 - 1648 |
| | 2-Bromo-1,3-benzothiazole Preparation Products And Raw materials |
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