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| CAS No.: | 37159-60-7 |
|---|---|
| Name: | 3-BROMO-5-CHLORO-1,2,4-THIADIAZOLE |
| Molecular Structure: | |
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| Formula: | C2BrClN2S |
| Molecular Weight: | 199.458 |
| Synonyms: | 3-Bromo-5-chloro-1,2,4-thiadiazole;3-bromo-5-chloro-1,2,4-thiadiazole;3-bromo-5-chloro-1,2,4-thiadiazole; |
| Density: | 2.133 g/cm3 |
| Melting Point: | 24-25 °C |
| Boiling Point: | 270.128 °C at 760 mmHg |
| Flash Point: | 117.17 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26 |
| PSA: | 54.02000 |
| LogP: | 1.95400 |
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3,3'-dibromo-5,5'-disulfanediyl-bis-[1,2,4]thiadiazole
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
| Conditions | Yield |
|---|---|
| With chlorine In acetic acid |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
| Conditions | Yield |
|---|---|
| With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane at 90℃; for 3h; Sealed tube; | 97% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 1329669-67-1
(4-Benzyl-6-methyl-pyrimidin-2-yl)-[1-(3-bromo-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 95℃; for 4.5h; | 96% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 1329673-47-3
(4-benzyl-6-methyl-pyrimidin-2-yl)-piperidin-4-yl-amine hydrochloride
- 1329669-67-1
(4-Benzyl-6-methyl-pyrimidin-2-yl)-[1-(3-bromo-[1,2,4]thiadiazol-5-yl)-piperidin-4-yl]-amine
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 95℃; for 4.5h; | 96% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 1373522-74-7
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl)piperidine
- 1373522-75-8
3-bromo-5-(4-(piperidin-1-yl)-3-(trifluoromethyl)phenyl)-1,2,4-thiadiazole
| Conditions | Yield |
|---|---|
| With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In water; N,N-dimethyl-formamide at 80℃; for 1h; Suzuki coupling; | 94% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride In 1,4-dioxane; water at 80℃; | 91% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 1189047-28-6
(2-(9H-carbazol-9-yl)phenyl)boronic acid
- 1567346-70-6
3,5-bis(2-(9H-carbazol-9-yl)phenyl)-1,2,4-thiadiazole
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene at 100℃; for 24h; Suzuki Coupling; | 89% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran for 12h; Inert atmosphere; Sonication; | 89% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 856167-68-5
2-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- 1344997-62-1
5-(3-bromo-1,2,4-thiadiazol-5-yl)-2-isobutylbenzonitrile
| Conditions | Yield |
|---|---|
| With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In water; N,N-dimethyl-formamide at 80℃; for 1h; Suzuki coupling; | 88% |
| With potassium phosphate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In water; N,N-dimethyl-formamide at 80℃; for 1h; Suzuki Coupling; Inert atmosphere; Microwave irradiation; Sealed vessel; | |
| With potassium phosphate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In water; N,N-dimethyl-formamide at 80℃; for 1h; Inert atmosphere; Sealed; microwave irradiation; |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 952514-86-2
1-phenyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-benzo[d]imidazole
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 100℃; for 12h; Suzuki Coupling; Inert atmosphere; | 88% |
- 37159-60-7
3-bromo-5-chloro-[1,2,4]thiadiazole
- 1373522-76-9
4,4,5,5-tetramethyl-2-(2-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1,3,2-dioxaborolane
- 1373522-77-0
3-bromo-5-(2-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1,2,4-thiadiazole
| Conditions | Yield |
|---|---|
| With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In water; N,N-dimethyl-formamide at 80℃; for 1h; Suzuki coupling; | 86% |
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Specification
The 1,2,4-Thiadiazole,3-bromo-5-chloro-, with the CAS registry number 37159-60-7, has the systematic name and IUPAC name of 3-bromo-5-chloro-1,2,4-thiadiazole. It is a kind of clear colorless to yellow liquid, and the molecular formula of the chemical is C2BrClN2S.
The characteristics of 1,2,4-Thiadiazole,3-bromo-5-chloro- are as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.326; (4)ACD/LogD (pH 7.4): 2.326; (5)ACD/BCF (pH 5.5): 34.519; (6)ACD/BCF (pH 7.4): 34.519; (7)ACD/KOC (pH 5.5): 439.098; (8)ACD/KOC (pH 7.4): 439.098; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 33.405 cm3; (15)Molar Volume: 93.496 cm3; (16)Polarizability: 13.243×10-24cm3; (17)Surface Tension: 64.629 dyne/cm; (18)Density: 2.133 g/cm3; (19)Flash Point: 117.17 °C; (20)Enthalpy of Vaporization: 48.782 kJ/mol; (21)Boiling Point: 270.128 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1(nc(sn1)Cl)Br
(2)InChI: InChI=1/C2BrClN2S/c3-1-5-2(4)7-6-1
(3)InChIKey: CXUWGEWQRCXJDC-UHFFFAOYAK