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2-Bromobenzothiazole

2-Bromobenzothiazole structure

CAS No:
2516-40-7
Formula:
C7H4BrNS
Chemical Name:
2-Bromobenzothiazole
Synonyms:
Benzothiazole,2-bromo-;2-Bromobenzothiazole;2-Bromo-1,3-benzothiazole;2-Bromobenzo[d]thiazole
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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Description

White to light brown solid

2-Bromobenzothiazole Basic Attributes

Molecular Weight：

214.08

Exact Mass：

214.08

DSSTox ID：

DTXSID2021498

HScode：

2934999090

Characteristics

PSA：

41.1

XLogP3：

3.3

Appearance：

Pale yellow Crystalline Solid

Density：

1.7±0.1 g/cm3

Melting Point：

95 °C (decomp)

Boiling Point：

125°C/7mmHg(lit.)

Flash Point：

>110°(230°F)

Refractive Index：

1.718

Water Solubility：

Slightly soluble in water.

Vapor Pressure：

0.00339mmHg at 25°C

Safety Information

Hazard category：

6.1

Transport codes：

2811

wgk germany：

hazard class code：

20/21/22-36/37/38-36-22

safety instructions：

26-36/37/39

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H319

GHS Classification：

|Danger|H301 (93.02%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P280, P301+P310, P305+P351+P338, P321, P330, P337+P313, P405, and P501|Aggregated GHS information provided by 43 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromobenzothiazole Use and Manufacturing

Benzothiazole (1 mmol, 135.9 mg), Carbon tetrabromide (1.1 mmol, 364.8 mg) was placed in a 10 mL round bottom flask.Added 5 mL of N, N-dimethylformamide and sodium tert-butoxide (4.0 mmol, 384.4 mg).Stir at room temperature for 3 hours, TLC monitored the endpoint of the reaction.The mixture was poured into water and extracted with dichloromethane. The organic phase was collected and dried. The dichloromethane was removed by rotary evaporation to give the crude product.The crude product was subjected to silica gel column chromatography with petroleum ether and ethyl acetate as eluent (volume ratio = 30:1).2-Bromobenzothiazole (light yellow oily liquid, 199 mg, yield 93percent) was obtained.2.2 g (0.012 mol) of copper bromide was added to 20 mL of acetonitrile, cooled to -5 ° C in an ice-salt bath, and 1.75 mL of t-butyl nitrite was slowly added dropwise. After completion of the dropwise addition, reaction was carried out at 0-5 ° C for 30 min. Further, 1.5 g (0. Olmol) of 2-aminobenzothiazole was added, The reaction was carried out for 6 hours. The insoluble matter was filtered off and the filtrate was concentrated to give 1.7 g of a pale yellow solid in a yield of 71.0percentGeneral procedure: To a stirred suspension of CuBr (1.57 g, 10.9 mmol) in MeCN (25 ml) was added To a solution of copper (II) bromide (134mg, 0.600 mmol) in Acetonitrile (1 mL) was added benzo[d]thiazol-2-amine (100mg, 0.666 mmol) at room temperature. t-Butylnitrite (0.106 mL, 0.800 mmol) was then added. Bubbling immediately observed. After30 mm, diluted with EtOAc and washed with 1.0 M HC1 followed by brine. The organic phase was concentrated and purified by ISCO flash chromatography (0-5percent EtOAc/Hex over 20 mm, 24 g silica gel cartridge — product at 2.5percent) to afford Intermediate 256A (80 mg, 0.374 mmol, 56.1percent yield) as a pink oil. LC-MS: Method H, RT = 1.16 mm, MS(ESI) m/z: 214.0, 216.0 (M+H). ‘H NIVIR (4001V11{z, CHLOROFORM-d) 8.00 (d, J=8.1 Hz, 1H), 7.82 (d, J=7.9 Hz, 1H), 7.53-7.37 (m, 2H).(Step 1)

Computed Properties

Molecular Weight:214.08
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Exact Mass:212.92478
Monoisotopic Mass:212.92478
Topological Polar Surface Area:41.1
Heavy Atom Count:10
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phosphonic acid

Ethyl acetate

SODIUM SULFATE

Sodium nitrite

Phosphoric acid

Sodium sulfate

Copper bromide (CuBr)

PETROLEUM ETHER

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