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| CAS No.: | 1826-20-6 |
|---|---|
| Name: | 4-(4-Bromophenyl)thiazole |
| Molecular Structure: | |
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| Formula: | C9H6BrNS |
| Molecular Weight: | 240.123 |
| Synonyms: | Thiazole,4-(p-bromophenyl)- (7CI,8CI);4-(4-Bromophenyl)-1,3-thiazole;4-(4-Bromophenyl)thiazole; |
| Density: | 1.563 g/cm3 |
| Boiling Point: | 344.3 °C at 760 mmHg |
| Flash Point: | 162 °C |
| PSA: | 41.13000 |
| LogP: | 3.57260 |
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Specification
The 4-(4-Bromophenyl)thiazole, with the CAS registry number 1826-20-6, is also known as Thiazole,4-(4-bromophenyl)-. This chemical's molecular formula is C9H6BrNS and molecular weight is 240.12. What's more, its systematic name is called 4-(4-Bromophenyl)-1,3-thiazole.
Physical properties about 4-(4-Bromophenyl)thiazole are: (1) ACD/LogP: 3.10; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.1; (4) ACD/LogD (pH 7.4): 3.1; (5) ACD/BCF (pH 5.5): 134.01; (6) ACD/BCF (pH 7.4): 134.03; (7) ACD/KOC (pH 5.5): 1159.32; (8) ACD/KOC (pH 7.4): 1159.5; (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: 1.635; (14) Molar Refractivity: 55.01 cm3; (15) Molar Volume: 153.6 cm3; (16) Surface Tension: 49.9 dyne/cm; (17) Density: 1.563 g/cm3; (18) Flash Point: 162 °C; (19) Enthalpy of Vaporization: 56.5 kJ/mol; (20) Boiling Point: 344.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000133 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(c1ncsc1)cc2
(2) InChI: InChI=1/C9H6BrNS/c10-8-3-1-7(2-4-8)9-5-12-6-11-9/h1-6H
(3) InChIKey: SZHUYYAEKCCJAR-UHFFFAOYAH