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| CAS No.: | 59549-51-8 |
|---|---|
| Name: | 5-BROMO-2-CHLORO-4-(METHYLTHIO)PYRIMIDINE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C5H4BrClN2S |
| Molecular Weight: | 239.523 |
| Synonyms: | 5-Bromo-2-chloro-4-(methylsulfanyl)pyrimidine; |
| Density: | 1.83 g/cm3 |
| Melting Point: | 56-58ºC |
| Boiling Point: | 346.1 °C at 760 mmHg |
| Flash Point: | 163.1 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 51.08000 |
| LogP: | 2.61440 |
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- Total:28 Page 1 of 1 1
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Specification
The Pyrimidine, 5-bromo-2-chloro-4-(methylthio)-, with the CAS registry number of 59549-51-8, is also known as 5-Bromo-2-chloro-4-(methylsulfanyl)pyrimidine. It belongs to the product categories of Building Blocks; Pyrimidine. This chemical's molecular formula is C5H4BrClN2S and molecular weight is 239.52. What's more, its systematic name is called 5-Bromo-2-chloro-4-methylsulfanyl-pyrimidine.
Physical properties about Pyrimidine, 5-bromo-2-chloro-4-(methylthio)- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 51.08 Å2; (9)Index of Refraction: 1.649; (10)Molar Refractivity: 47.53 cm3; (11)Molar Volume: 130.3 cm3; (12)Surface Tension: 68.7 dyne/cm; (13)Density: 1.83 g/cm3; (14)Flash Point: 163.1 °C; (15)Enthalpy of Vaporization: 56.69 kJ/mol; (16)Boiling Point: 346.1 °C at 760 mmHg; (17)Vapour Pressure: 0.000118 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CSc1c(cnc(n1)Cl)Br
(2) InChI: InChI=1/C5H4BrClN2S/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3
(3) InChIKey: GSIMJSNRAAYBOG-UHFFFAOYAL