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628725-99-5

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Basic Information
CAS No.: 628725-99-5
Name: 2-BROMO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE
Article Data: 3
Molecular Structure:
Molecular Structure of 628725-99-5 (2-BROMO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE)
Formula: C8H3BrF3NOS
Molecular Weight: 298.08
Synonyms: 2-Bromo-6-trifluoromethoxybenzothiazole;
Density: 1.831 g/cm3
Boiling Point: 289.383 °C at 760 mmHg
Flash Point: 128.815 °C
PSA: 50.36000
LogP: 3.95740
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Specification

2-Bromo-6-(trifluoromethoxy)-1,3-benzothiazole, with the CAS registry number 628725-99-5, is also named as 2-Bromo-6-trifluoromethoxybenzothiazole. This chemical's molecular formula is C8H3BrF3NOS and molecular weight is 298.08. What's more, its systematic name is 2-Bromo-6-(trifluoromethoxy)-1,3-benzothiazole.

Physical properties of 2-Bromo-6-(trifluoromethoxy)-1,3-benzothiazole are: (1)ACD/LogP: 4.127; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 806.34; (6)ACD/BCF (pH 7.4): 806.34; (7)ACD/KOC (pH 5.5): 4188.79; (8)ACD/KOC (pH 7.4): 4188.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.36 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 55.397 cm3; (15)Molar Volume: 162.831 cm3; (16)Polarizability: 21.961×10-24cm3; (17)Surface Tension: 43.926 dyne/cm; (18)Density: 1.831 g/cm3; (19)Flash Point: 128.815 °C; (20)Enthalpy of Vaporization: 50.749 kJ/mol; (21)Boiling Point: 289.383 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1OC(F)(F)F)sc(n2)Br
(2)Std. InChI: InChI=1S/C8H3BrF3NOS/c9-7-13-5-2-1-4(3-6(5)15-7)14-8(10,11)12/h1-3H
(3)Std. InChIKey: KDMNQLMJVHMDCQ-UHFFFAOYSA-N