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2-Bromo-5-chlorothiazole

2-Bromo-5-chlorothiazole structure

CAS No:
16629-15-5
Formula:
C3HBrClNS
Chemical Name:
2-Bromo-5-chlorothiazole
Synonyms:
2-Bromo-5-chlorothiazole;2-bromo-5-chloro-1,3-thiazole;Thiazole, 2-bromo-5-chloro-;MFCD09909626;2-BROMO-5-CHLORO-THIAZOLE;ACMC-209dtv;SCHEMBL533556;CTK0G9370;KS-00000HBC;DTXSID60594379
Categories:
Chemical Reagents > Organic Reagents

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2-Bromo-5-chlorothiazole Basic Attributes

Molecular Weight：

198.471

Exact Mass：

196.870148

DSSTox ID：

DTXSID60594379

HScode：

2934100090

Characteristics

PSA：

41.1

XLogP3：

2.9

Density：

1.979±0.06 g/cm3(Predicted)

Boiling Point：

216.7±13.0 °C(Predicted)

Flash Point：

84.8±19.8 °C

Refractive Index：

1.622

Safety Information

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromo-5-chlorothiazole Use and Manufacturing

To a solution of A mixture of Example 38B (42 mg, 0.109 mmol), A mixture of Intermediate 2 (30.1 g, 50% purity, 54.2 mmo[), 2-bromo-5-ch[oro-1 , 3-thiazo[e (14.0 g, 70.4 mmo[), [1, 1, -Bis-(dipheny[phosphino)-ferrocen]pa[[adium(II) dich[oride (6.63 g, 8.13 mmo[), and K2C03 (65 mL, 2.OM, 130 mmo[)in THF (890 mL) was stirred at ref[ux unti[ comp[ete conversion. The so[vent was evaporated under reduced pressure, water added and the mixture extracted with EtOAc. The combined organic [ayers were washed with saturated aqueous NaC[so[ution and evaporated to dryness under reduced pressure. Crude materia[ was purified by co[umn chromatography (si[ica ge[, hexane / EtOAc gradient) to give5.21 g (34% yie[d) of the tit[e compound.1H NMR (400 MHz, DMSO-d6): oe [ppm] 3.85 - 3.90 (m, 3 H) 7.44 (dd, 1 H) 7.51 (dd, 1 H) 7.84 (t, 1 H) 7.99 (5, 1 H) 10.35 (br. s., 1 H).Intermediate 14Q (1.15 g, 3.16 mmol), To a suspension of Copper(II) bromide (0.939 mL, 20.06 mmol) and tert-hutyl nitrite (3.34 mL, 25.08 mmol) in 59 mL of MeCN was added a solution of 5-chlorothiazol-2-amine (2.25 g, 16.72 mmol) in 31 ml of MeCN dropwise over a period of 30 min. After addition, the reaction was allowed to stir at RT for 18 h. The reaction mixture was concentrated to near dryness, diluted with 60 ml of EtOAc and 60 mL of 2 N NaOH and filtered through a pad of CELITE. The organic layer was separated, washed with water, brine, dried over anhydrous Na2SO4 and concentrated to afford 934 mg of the title compound as a brown oil that was carried forward without further purification: HPLC retention time: 2.548 min; LCMS (ES): m/z 200 [M+H]+.Synthesis of 1-(5-chlorothiazol-2-yl)piperazine 1-(5-Chlorothiazol-2-yl)piperazine was obtained by the reaction of

Computed Properties

Molecular Weight:198.47
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Exact Mass:196.87016
Monoisotopic Mass:196.87016
Topological Polar Surface Area:41.1
Heavy Atom Count:7
Complexity:72
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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