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80567-67-5

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Basic Information
CAS No.: 80567-67-5
Name: 4,6-Dimethyl-2(3H)-benzothiazolone
Molecular Structure:
Molecular Structure of 80567-67-5 (4,6-Dimethyl-2(3H)-benzothiazolone)
Formula: C9H9NOS
Molecular Weight: 179.243
Synonyms: 4,6-dimethyl-3H-benzothiazol-2-one;4,6-Dimethyl-2(3H)-benzothiazolon [German];2(3H)-Benzothiazolone, 4,6-dimethyl-;
Density: 1.252 g/cm3
PSA: 61.10000
LogP: 2.20640
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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.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 7gm/kg (7000mg/kg)   European Patent Application. Vol. #39818,
rat LD50 oral 2920mg/kg (2920mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3345702,