3-Bromo-2-thiophenecarbonitrile
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3-Bromo-2-thiophenecarbonitrile
structure -
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CAS No:
18791-98-5
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Formula:
C5H2BrNS
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Chemical Name:
3-Bromo-2-thiophenecarbonitrile
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Synonyms:
2-Thiophenecarbonitrile,3-bromo-;3-Bromo-2-thiophenecarbonitrile;3-Bromo-2-cyanothiophene;2-Cyano-3-bromothiophene
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CAS No:
Characteristics
52
2.3
1.82±0.1 g/cm3(Predicted)
50 °C
286.8±25.0 °C(Predicted)
127.3±23.2 °C
1.642
0.00258mmHg at 25°C
Safety Information
III
6.1
3276
20/21/22
22-36/37
|Danger|H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Bromo-2-thiophenecarbonitrile Use and Manufacturing
Step A: 3-Bromo-2-cyanothiophene (195.55mg, 1.04mmol, 2.00eq) and aqueous potassium hydroxide solution(4M, 520.00uL, 4.00eq) were added to a solution of compound 12 (300.00mg, 519.95umol, 1.00eq) in 2-methyltetrahydrofuran(10.00mL), after the reaction system was purged with nitrogen for three times, dichlorobis(triphenylphosphine)palladium (18.25mg, 26.00umol, 0.05eq) was added. The reaction solution was stirred at 70°C under nitrogenatmosphere for 12 hours, then diluted with 20mL ethyl acetate, filtered through celite. The filtrate was washed threetimes with 20mL brine each time, dried over anhydrous sodium sulfate, filtered and concentrated to give the compound49 as a brown jelly (400.00mg, crude product).
Computed Properties
Molecular Weight:188.05
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Exact Mass:186.90913
Monoisotopic Mass:186.90913
Topological Polar Surface Area:52
Heavy Atom Count:8
Complexity:128
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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