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CAS No.: | 80689-35-6 |
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Name: | Benzothiazole, 2-chloro-4,6-dimethyl- (9CI) |
Molecular Structure: | |
Formula: | C9H8ClNS |
Molecular Weight: | 197.688 |
Synonyms: | 2-Chloro-4,6-dimethylbenzothiazole; |
Density: | 1.311 g/cm3 |
Boiling Point: | 287 °C at 760 mmHg |
Flash Point: | 127.4 °C |
PSA: | 41.13000 |
LogP: | 3.56650 |
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The CAS registry number of Benzothiazole,2-chloro-4,6-dimethyl- is 80689-35-6. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C9H8ClNS and molecular weight is 197.68452. What's more, its systematic name which is called 2-Chloro-4,6-dimethyl-1,3-benzothiazole.
Physical properties about Benzothiazole,2-chloro-4,6-dimethyl- are: (1)ACD/LogP: 4.33; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 4.33; (5)ACD/BCF (pH 5.5): 1158.32; (6)ACD/BCF (pH 7.4): 1158.36; (7)ACD/KOC (pH 5.5): 5428.52; (8)ACD/KOC (pH 7.4): 5428.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 55.11 cm3; (15)Molar Volume: 150.7 cm3; (16)Polarizability: 21.84×10-24 cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.311 g/cm3; (19)Flash Point: 127.4 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 287 °C at 760 mmHg; (22)Vapour Pressure: 0.0044 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1nc2c(cc(cc2s1)C)C
(2) InChI: InChI=1/C9H8ClNS/c1-5-3-6(2)8-7(4-5)12-9(10)11-8/h3-4H,1-2H3
(3) InChIKey: DGUINEVXAOBICO-UHFFFAOYAI