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1,2,4-Thiadiazole,3-bromo-5-chloro-

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Name

1,2,4-Thiadiazole,3-bromo-5-chloro-

EINECS N/A
CAS No. 37159-60-7 Density 2.133 g/cm3
PSA 54.02000 LogP 1.95400
Solubility N/A Melting Point 24-25 °C
Formula C2BrClN2S Boiling Point 270.128 °C at 760 mmHg
Molecular Weight 199.458 Flash Point 117.17 °C
Transport Information N/A Appearance clear colorless to yellow liquid
Safety 36/37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 37159-60-7 (3-BROMO-5-CHLORO-1,2,4-THIADIAZOLE) Hazard Symbols HarmfulXn
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;

Article Data 2

1,2,4-Thiadiazole,3-bromo-5-chloro- Synthetic route

26542-78-9

3,3'-dibromo-5,5'-disulfanediyl-bis-[1,2,4]thiadiazole

37159-60-7

3-bromo-5-chloro-[1,2,4]thiadiazole

Conditions
ConditionsYield
With chlorine In acetic acid
37159-60-7

3-bromo-5-chloro-[1,2,4]thiadiazole

N-(2,4-dimethoxybenzyl)-1-isopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[4,3-c]pyridin-4-amine

3-(3-bromo-1,2,4-thiadiazol-5-yl)-N-(2.4-dimethoxybenzyl)-1-isopropyl-1H-pyrazolo[4,3-c]pyridin-4-amine

Conditions
ConditionsYield
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

(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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

4-(3-(phenylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine

4-(3-(3-bromo-1,2,4-thiadiazol-5-yl)-5-(phenylsulfonyl)phenyl)morpholine

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

3,5-bis(3-(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-1,2,4-thiadiazole

Conditions
ConditionsYield
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
ConditionsYield
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%

1,2,4-Thiadiazole,3-bromo-5-chloro- 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

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