2-Methylbenzothiazole

Reported in EPA TSCA Inventory.

The IUPAC name of 2-Methylbenzothiazole is 2-methyl-1,3-benzothiazole. With the CAS registry number 120-75-2, it is also named as Benzothiazole, 2-methyl-. The product's categories are industrial / fine chemicals; benzothiazole; building blocks; heterocyclic building blocks; thiazoles. It is clear colorless to light amber liquid with pyridine odor. And it is soluble in ethanol and hydrochloric acid, insoluble in water. 2-Methylbenzothiazole reacts with sodium and potassium iodide to produce red or orange-red precipitate, and to form yellow precipitate with antimony. In the chemical analysis, it is used as test reagents of bismuth and antimony. The material is toxic, so it can make the skin allergic reactions. When heated to decomposition it emits very toxic fumes of NO_x and SO_x. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.52; (6)ACD/BCF (pH 7.4): 39.68; (7)ACD/KOC (pH 5.5): 483.19; (8)ACD/KOC (pH 7.4): 485.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.663; (13)Molar Refractivity: 45.39 cm³; (14)Molar Volume: 122.5 cm³; (15)Polarizability: 17.99×10^-24 cm³; (16)Surface Tension: 50.1 dyne/cm; (17)Enthalpy of Vaporization: 45.56 kJ/mol; (18)Vapour Pressure: 0.0669 mmHg at 25°C; (19)Exact Mass: 149.02992; (20)MonoIsotopic Mass: 149.02992; (21)Topological Polar Surface Area: 41.1; (22)Heavy Atom Count: 10; (23)Complexity: 126.

Production of 2-Methylbenzothiazole: It can be obtained by thio-acetanilide with cyclization. The thio-acetanilide is dissolved in 6% sodium hydroxide solution, droping 20% of high-potassium ferricyanide solution which is pre-cooling under cooling. Then, passing compressed air to the mixture 2h, and then laying aside 24h. The oily precipitate is extracted with ether. After drying, the extract is boilling off ether. And the product is obtained by vacuum distilling the residue. The yield is 30%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin, so peopel should not breathe vapour and avoid contact with skin and eyes. 

People can use the following data to convert to the molecule structure.
1. SMILES: n1c2ccccc2sc1C;
2. InChI: InChI=1/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3.

The following are the toxicity data which has been tested.