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| CAS No.: | 19654-14-9 |
|---|---|
| Name: | 2-(3-BROMOPHENYL)BENZO[D]THIAZOLE |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C13H8BrNS |
| Molecular Weight: | 290.183 |
| Synonyms: | Benzothiazole,2-(m-bromophenyl)- (8CI);2-(3-Bromophenyl)benzothiazole; |
| Density: | 1.546 g/cm3 |
| Melting Point: | 88 °C |
| Boiling Point: | 409.209 °C at 760 mmHg |
| Flash Point: | 201.283 °C |
| PSA: | 41.13000 |
| LogP: | 4.72580 |
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Specification
The Benzothiazole,2-(3-bromophenyl)-, with the CAS registry number 19654-14-9, is also known as Benzothiazole,2-(m-bromophenyl)- (8CI). This chemical's molecular formula is C13H8BrNS and molecular weight is 290.18. What's more, its systematic name is called 2-(3-Bromophenyl)-1,3-benzothiazole.
Physical properties about Benzothiazole,2-(3-bromophenyl)- are: (1) ACD/LogP: 4.98; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 5; (4) ACD/LogD (pH 7.4): 5; (5) ACD/BCF (pH 5.5): 5581; (6) ACD/BCF (pH 7.4): 5583; (7) ACD/KOC (pH 5.5): 16729; (8) ACD/KOC (pH 7.4): 16734; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 41.13 Å2; (13) Index of Refraction: 1.704; (14) Molar Refractivity: 72.853 cm3; (15) Molar Volume: 187.722 cm3; (16) Surface Tension: 55.453 dyne/cm; (17) Density: 1.546 g/cm3; (18) Flash Point: 201.283 °C; (19) Enthalpy of Vaporization: 63.564 kJ/mol; (20) Boiling Point: 409.209 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cccc(c1)c2nc3ccccc3s2
(2) InChI: InChI=1/C13H8BrNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
(3) InChIKey: XCMGDNMMLIJSQA-UHFFFAOYAI