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| CAS No.: | 53218-26-1 |
|---|---|
| Name: | 6-BROMO-1,3-BENZOTHIAZOLE |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C7H4BrNS |
| Molecular Weight: | 214.085 |
| Synonyms: | 6-Bromobenzo[d]thiazole;6-Bromobenzothiazole; |
| Density: | 1.748 g/cm3 |
| Melting Point: | 52℃ |
| Boiling Point: | 291.493 °C at 760 mmHg |
| Flash Point: | 130.09 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| Safety: | 26-37/39 |
| PSA: | 41.13000 |
| LogP: | 3.05880 |
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Specification
The Benzothiazole, 6-bromo-, with CAS registry number 53218-26-1, belongs to the following product category: Benzothiazole. It has the systematic name of 6-bromo-1,3-benzothiazole. Besides this, it is also called 6-Bromo-benzo[d]thiazole. And the chemical formula of this chemical is C7H4BrNS.
Physical properties of Benzothiazole, 6-bromo-: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.582; (4)ACD/LogD (pH 7.4): 2.582; (5)ACD/BCF (pH 5.5): 53.996; (6)ACD/BCF (pH 7.4): 53.997; (7)ACD/KOC (pH 5.5): 604.837; (8)ACD/KOC (pH 7.4): 604.84; (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: 1.718; (14)Molar Refractivity: 48.261 cm3; (15)Molar Volume: 122.437 cm3; (16)Polarizability: 19.132×10-24cm3; (17)Surface Tension: 58.706 dyne/cm; (18)Density: 1.748 g/cm3; (19)Flash Point: 130.09 °C; (20)Enthalpy of Vaporization: 50.966 kJ/mol; (21)Boiling Point: 291.493 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)scn2
(2)InChI: InChI=1/C7H4BrNS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
(3)InChIKey: YJOUISWKEOXIMC-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H4BrNS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
(5)Std. InChIKey: YJOUISWKEOXIMC-UHFFFAOYSA-N