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| Name |
4,6-Dimethyl-2(3H)-benzothiazolone |
EINECS | N/A |
| CAS No. | 80567-67-5 | Density | 1.252 g/cm3 |
| PSA | 61.10000 | LogP | 2.20640 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H9NOS | Boiling Point | N/A |
| Molecular Weight | 179.243 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4,6-dimethyl-3H-benzothiazol-2-one;4,6-Dimethyl-2(3H)-benzothiazolon [German];2(3H)-Benzothiazolone, 4,6-dimethyl-; |
4,6-Dimethyl-2(3H)-benzothiazolone 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, |
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