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401936-07-0

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Basic Information
CAS No.: 401936-07-0
Name: Benzothiazole, 2,4,5-trimethyl- (9CI)
Molecular Structure:
Molecular Structure of 401936-07-0 (Benzothiazole, 2,4,5-trimethyl- (9CI))
Formula: C10H11NS
Molecular Weight: 177.27
Synonyms: Benzothiazole, 2,4,5-trimethyl- (9CI);2,4,5-TriMethylbenzo[d]thiazole
Density: 1.143 g/cm3
Boiling Point: 284.127 °C at 760 mmHg
Flash Point: 126.911 °C
PSA: 41.13000
LogP: 3.22150
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Specification

The Benzothiazole,2,4,5-trimethyl- is an organic compound with the formula C10H11NS. The systematic name of this chemical is 2,4,5-trimethyl-1,3-benzothiazole. With the CAS registry number 401936-07-0, it is also named as 2,4,5-trimethylbenzothiazole. The product's category is Benzothiazole.

Physical properties about Benzothiazole,2,4,5-trimethyl- are: (1)ACD/LogP: 2.89; (2)ACD/LogD (pH 5.5): 2.894; (3)ACD/LogD (pH 7.4): 2.894; (4)ACD/BCF (pH 5.5): 93.148; (5)ACD/BCF (pH 7.4): 93.256; (6)ACD/KOC (pH 5.5): 893.31; (7)ACD/KOC (pH 7.4): 894.34; (8)#H bond acceptors: 1; (9)Polar Surface Area: 41.13 Å2; (10)Index of Refraction: 1.628; (11)Molar Refractivity: 55.046 cm3; (12)Molar Volume: 155.078 cm3; (13)Polarizability: 21.822×10-24cm3; (14)Surface Tension: 44.862 dyne/cm; (15)Density: 1.143 g/cm3; (16)Flash Point: 126.911 °C; (17)Enthalpy of Vaporization: 50.209 kJ/mol; (18)Boiling Point: 284.127 °C at 760 mmHg; (19)Vapour Pressure: 0.005 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc2c(c1C)nc(s2)C
(2)InChI: InChI=1/C10H11NS/c1-6-4-5-9-10(7(6)2)11-8(3)12-9/h4-5H,1-3H3
(3)InChIKey: XUKYAGRJUUZOCZ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H11NS/c1-6-4-5-9-10(7(6)2)11-8(3)12-9/h4-5H,1-3H3
(5)Std. InChIKey: XUKYAGRJUUZOCZ-UHFFFAOYSA-N