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CAS No.: | 79091-24-0 |
---|---|
Name: | 5-BROMO-4-CHLORO-2-METHANESULFONYL-PYRIMIDINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H4BrClN2O2S |
Molecular Weight: | 271.522 |
Synonyms: | NSC 46963; |
Density: | 1.862 g/cm3 |
Melting Point: | 102-106℃ |
Boiling Point: | 431.3 °C at 760 mmHg |
Flash Point: | 214.6 °C |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 68.30000 |
LogP: | 2.37680 |
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The Pyrimidine,5-bromo-4-chloro-2-(methylsulfonyl)- is an organic compound with the formula C5H4BrClN2O2S. With the CAS registry number 79091-24-0, the IUPAC name of this chemical is 5-bromo-4-chloro-2-methylsulfonylpyrimidine.
Physical properties about Pyrimidine,5-bromo-4-chloro-2-(methylsulfonyl)- are: (1)ACD/LogP: 0.37; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 68.3 Å2; (5)Index of Refraction: 1.577; (6)Molar Refractivity: 48.34 cm3; (7)Molar Volume: 145.7 cm3; (8)Polarizability: 19.16×10-24cm3; (9)Surface Tension: 58.1 dyne/cm; (10)Density: 1.862 g/cm3; (11)Flash Point: 214.6 °C; (12)Enthalpy of Vaporization: 66.03 kJ/mol; (13)Boiling Point: 431.3 °C at 760 mmHg; (14)Vapour Pressure: 3.06E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-bromo-4-chloro-2-methylsulfanyl-pyrimidine. This reaction will need reagent 80 percent m-chloroperoxybenzoic acid and solvent CH2Cl2. The reaction time is 60 min at ambient temperature. The yield is about 85%.
Uses of Pyrimidine,5-bromo-4-chloro-2-(methylsulfonyl)-: it can be used to produce 6-methylsulfonyl-2-phenyl-4H-pyrimido[4,5-e][1,3,4]thiadiazine by heating. It will need reagent dimethylformamide, triethylamine with reaction time of 4 hours. The yield is about 33%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(ncc1Br)S(=O)(=O)C
(2)InChI: InChI=1/C5H4BrClN2O2S/c1-12(10,11)5-8-2-3(6)4(7)9-5/h2H,1H3
(3)InChIKey: FATRNESSGITUQV-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C5H4BrClN2O2S/c1-12(10,11)5-8-2-3(6)4(7)9-5/h2H,1H3
(5)Std. InChIKey: FATRNESSGITUQV-UHFFFAOYSA-N