Benzothiazole
Benzothiazole
CAS: 95-16-9
Molecular Formula: C7H5NS
Benzothiazole - Names and Identifiers
| Name | Benzothiazole |
| Synonyms | o-2857 usafek-4812 USAF ek-4812 Benzthiazole Benzothiazole Benzothiazote 1,3-benzothiazole Benzothiazole (6CI,8CI,9CI) |
| CAS | 95-16-9 |
| EINECS | 202-396-2 |
| InChI | InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H |
| InChIKey | IOJUPLGTWVMSFF-UHFFFAOYSA-N |
Benzothiazole - Physico-chemical Properties
| Molecular Formula | C7H5NS |
| Molar Mass | 135.19 |
| Density | 1.238 g/mL at 25 °C (lit.) |
| Melting Point | 2 °C (lit.) |
| Boling Point | 231 °C (lit.) |
| Flash Point | >230°F |
| JECFA Number | 1040 |
| Water Solubility | slightly soluble |
| Solubility | 3g/l |
| Vapor Presure | 34 mm Hg ( 131 °C) |
| Vapor Density | 4.66 (vs air) |
| Appearance | Liquid |
| Color | Clear yellow-brown to brown |
| Odor | odor of quinoline, sltly water-sol |
| Merck | 14,1107 |
| BRN | 109468 |
| pKa | 0.85±0.10(Predicted) |
| Storage Condition | Keep in dark place,Inert atmosphere,Room temperature |
| Stability | Stable - regarded as highly persistent in the environment. Incompatible with strong oxidizing agents. Combustion products: nitrogen oxides, carbon monoxide, carbon dioxide, sulphur oxides. |
| Explosive Limit | 0.9-8.2%(V) |
| Refractive Index | n20/D 1.642(lit.) |
| Physical and Chemical Properties | Colorless liquid with quinoline-like odor. Melting point 2 ℃, boiling point 233~235 ℃, flash point ≥ 100 ℃. The relative density (d420) is 1.2460 and the refractive index (nD20) is 1.6439. Almost insoluble in water; soluble in ethanol, acetone and carbon disulfide. |
| Use | Used as photographic materials, but also for the study of organic synthesis and agricultural plant resources |
Benzothiazole - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36 - Irritating to the eyes R25 - Toxic if swallowed R24 - Toxic in contact with skin R20 - Harmful by inhalation |
| Safety Description | S23 - Do not breathe vapour. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) |
| UN IDs | 2810 |
| WGK Germany | 2 |
| RTECS | DL0875000 |
| TSCA | Yes |
| HS Code | 29342080 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 i.v. in mice: 95±3 mg/kg (Domino) |
Benzothiazole - Reference Information
| FEMA | 3256 | BENZOTHIAZOLE |
| LogP | 2.01 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | benzothiazole and its derivatives are a class of very important heterocyclic compounds, widely exist in nature, mainly used in medicine, agriculture and industry. In recent years, as more and more synthesis methods of benzothiazole derivatives have been studied, their preparation methods have received extensive attention. In medicine, benzothiazole derivatives is a kind of very important pharmaceutical intermediates. |
| trait | light yellow powder or granules with unpleasant odor. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): soft drinks, candy, baked goods, meat products, meat soup, milk and dairy products, both 0.5. |
| preparation method | is derived from the reaction of N,N-dimethylaniline with sulfur. The N,N-dimethylaniline and sulfur were heated to reflux, reacted for 8h and then distilled. The 200-260 °c fraction was collected, dissolved in concentrated hydrochloric acid and filtered. Aqueous ammonium nitrate solution was added to the filtrate to precipitate benzothiazole nitrate. After filtration, the filter cake was dissolved in water, and ammonia water was added to alkaline solution to precipitate crystals. After filtration and drying, the crystals were distilled under reduced pressure to collect 131 ℃(4.53kPa). The fraction is the finished product. |
| Use | GB 2760-1996 specifies the permitted use of food flavors. It is used as a photographic material, an intermediate in organic synthesis, and also as a reagent for the Study of agricultural plant resources. used as photographic material, also used in the study of organic synthesis and agricultural plant resources, photographic material. |
| production method | is derived from the reaction of N,N-dimethylaniline with sulfur. The N,N-dimethylaniline and sulfur were heated to reflux, reacted for 8h and then distilled. The 200-260 °c fraction was collected, dissolved in concentrated hydrochloric acid and filtered. Aqueous ammonium nitrate solution was added to the filtrate to precipitate benzothiazole nitrate. After filtration, the filter cake was dissolved in water, and ammonia water was added to alkaline solution to precipitate crystals. After filtration and drying, the crystals were distilled under reduced pressure to collect 131 ℃(4.53kPa). The fraction is the finished product. The reaction product was obtained by steam distillation after reflux heating of a mixture of ortho-aminophenyl zinc sulfide and formic acid. It is obtained by heating formylaniline or dimethylaniline together with sulfur. It is derived from the oxidation of 2-mercaptobenzothiazole or the corresponding disulfide. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | oral-rat LD50; 466 mg/kg; Oral-mouse LD50: 900 mg/kg |
| flammability hazard characteristics | flammable; Combustion produces toxic nitrogen oxides, sulfur oxide and cyanide fumes |
| storage and transportation characteristics | ventilation and low temperature drying; Separate storage |
| fire extinguishing agent | dry powder, foam, sand, carbon dioxide, water mist |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 20:49:11
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