| Identification | |||||||||||||||||||
| Name: | 4,6-Dimethyl-2(3H)-benzothiazolone | ||||||||||||||||||
| Synonyms: | 4,6-dimethyl-3H-benzothiazol-2-one;4,6-Dimethyl-2(3H)-benzothiazolon [German];2(3H)-Benzothiazolone, 4,6-dimethyl-; | ||||||||||||||||||
| CAS: | 80567-67-5 | ||||||||||||||||||
| Molecular Formula: | C9H9NOS | ||||||||||||||||||
| Molecular Weight: | 179.24 | ||||||||||||||||||
| InChI: | InChI=1/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11) | ||||||||||||||||||
| Molecular Structure: | ![(C9H9NOS) 4,6-dimethyl-3H-benzothiazol-2-one;4,6-Dimethyl-2(3H)-benzothiazolon [German];2(3H)-Benzothiazolone,...](https://img1.guidechem.com/chem/e/dict/0/80567-67-5.jpg) |
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| Properties | |||||||||||||||||||
| Density: | 1.252 g/cm3 | ||||||||||||||||||
| Refractive index: | 1.623 | ||||||||||||||||||
| Specification: |
The IUPAC name of 4,6-Dimethyl-2(3H)-benzothiazolone is 4,6-dimethyl-3H-1,3-benzothiazol-2-one . With the CAS registry number 80567-67-5, it is also named as 4,6-Dimethyl-2(3H)-benzothiazolon ; 4,6-Dimethyl-2(3H)-benzothiazolon [German] ; 2(3H)-Benzothiazolone, 4,6-dimethyl- . It belongs to benzothiazole. The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.68 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.68 ; (4)ACD/LogD (pH 7.4): 2.68 ; (5)ACD/BCF (pH 5.5): 64.11 ; (6)ACD/BCF (pH 7.4): 64.08 ; (7)ACD/KOC (pH 5.5): 683.91 ; (8)ACD/KOC (pH 7.4): 683.65 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 1 ; (11)Index of Refraction: 1.623 ; (12)Molar Refractivity: 50.49 cm3 ; (13)Molar Volume: 143 cm3 ; (14)Polarizability: 20.01×10-24 cm3 ; (15)Surface Tension: 47 dyne/cm. People can use the following data to convert to the molecule structure. SMILES: O=C2Sc1cc(cc(c1N2)C)C; InChI: InChI=1/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11). 4,6-Dimethyl-2(3H)-benzothiazolone has many suppliers, such as Nanjing Kingsh Chemicals Ltd.. The following is the toxicity data which has been tested.
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| Safety Data | |||||||||||||||||||
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