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| | Benzothiazole-2-acetonitrile Basic information |
| | Benzothiazole-2-acetonitrile Chemical Properties |
| Melting point | 98-101 °C (lit.) | | Boiling point | 329.6±25.0 °C(Predicted) | | density | 1.315±0.06 g/cm3(Predicted) | | storage temp. | 2-8°C | | pka | 0.10±0.10(Predicted) | | form | solid | | color | Yellow | | Water Solubility | Slightly soluble in water. | | BRN | 128460 | | InChI | InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2 | | InChIKey | ZMZSYUSDGRJZNT-UHFFFAOYSA-N | | SMILES | S1C2=CC=CC=C2N=C1CC#N | | CAS DataBase Reference | 56278-50-3(CAS DataBase Reference) | | NIST Chemistry Reference | 2-Cyanomethyl-1,3-benzothiazole(56278-50-3) |
| Hazard Codes | Xn | | Risk Statements | 20/21/22-36/37/38 | | Safety Statements | 26-36-36/37/39 | | RIDADR | 3439 | | WGK Germany | 3 | | Hazard Note | Harmful | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 2934208090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | Benzothiazole-2-acetonitrile Usage And Synthesis |
| Uses | 2-Benzothiazoleacetonitrile is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs. | | Uses | 2-Benzothiazoleacetonitrile may be used for the preparation of 3-aryl-1-[(E)-cyanomethylidene]-1H-pyrido[2,1-b]benzothiazole-4-carbonitriles, via reaction with with 6-aryl-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile. It may be employed in the preparation of pyrrolones, which can be used for the synthesis of 1-acyl-3-aryl-3H-pyrrolo[2′,3′:4,5]pyrimido[6,1-b]benzothiazol-6-ium-2-olates. | | Production Methods | Benzothiazole-2-acetonitrile is produced by the reaction of 1- amino-2-mercaptobenzene (o-aminothiophenol) with the monoiminoether hydrochloride of malononitrile and is used as a condensation component for methine dyes. | | References | [1] European Journal of Medicinal Chemistry, 2017, vol. 136, p. 270 - 282
[2] Archiv der Pharmazie (Weinheim, Germany), 1988, vol. 321, p. 509 - 512
[3] Journal of the Chinese Chemical Society, 2010, vol. 57, # 2, p. 213 - 221
[4] European Journal of Medicinal Chemistry, 2011, vol. 46, # 9, p. 4025 - 4034
[5] Dalton Transactions, 2014, vol. 43, # 14, p. 5595 - 5602 |
| | Benzothiazole-2-acetonitrile Preparation Products And Raw materials |
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