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CAS No.: | 107559-02-4 |
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Name: | 2-METHYL-6-PHENYLBENZOTHIAZOLE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C14H11NS |
Molecular Weight: | 225.314 |
Synonyms: | 2-Methyl-6-phenylbenzothiazole;NSC142179; |
Density: | 1.199 g/cm3 |
Melting Point: | 90-95 °C |
Boiling Point: | 379.3 °C at 760 mmHg |
Flash Point: | 187 °C |
Appearance: | pale yellow brown powder |
Safety: | 24/25 |
PSA: | 41.13000 |
LogP: | 4.27170 |
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The Benzothiazole, 2-methyl-6-phenyl- is an organic compound with the molecular formula C14H11NS. Its CAS registry number is 107559-02-4. The IUPAC name of this chemical is called 2-Methyl-6-phenyl-1,3-benzothiazole. It belongs to the product category of Benzothiazole. What's more, the molecular weight of this chemical is 225.31. In addition, this chemical should be avoided contacting with skin and eyes. And it should be stored in a cool, dry and sealing place.
Physical properties about Benzothiazole, 2-methyl-6-phenyl- are: (1)ACD/LogP: 4.16; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 41.13 Å2; (7)Index of Refraction: 1.667; (8)Molar Refractivity: 69.98 cm3; (9)Molar Volume: 187.8 cm3; (10)Polarizability: 27.74×10-24 cm3; (11)Surface Tension: 49.9 dyne/cm; (12)Density: 1.199 g/cm3; (13)Flash Point: 187 °C; (14)Enthalpy of Vaporization: 60.27 kJ/mol; (15)Boiling Point: 379.3 °C at 760 mmHg; (16)Vapour Pressure: 1.29E-05 mmHg at 25 °C.
Preparation of Benzothiazole, 2-methyl-6-phenyl-: this chemical can be prepared by 6-bromo-2-methyl-benzothiazole with phenylzinkchlorid. This reaction needs reagent PdCl2(dppf) and solvent tetrahydrofuran at temperature of 20 °C. The reaction time is 0.5 hour. The yield is 73 %. The reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: n1c2ccc(cc2sc1C)c3ccccc3
(2) InChI: InChI=1/C14H11NS/c1-10-15-13-8-7-12(9-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
(3) InChIKey: QHLXZULIVMKONH-UHFFFAOYAR