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3-Bromo-2-thiophenecarbonitrile

3-Bromo-2-thiophenecarbonitrile structure

CAS No:
18791-98-5
Formula:
C5H2BrNS
Chemical Name:
3-Bromo-2-thiophenecarbonitrile
Synonyms:
2-Thiophenecarbonitrile,3-bromo-;3-Bromo-2-thiophenecarbonitrile;3-Bromo-2-cyanothiophene;2-Cyano-3-bromothiophene
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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3-Bromo-2-thiophenecarbonitrile Basic Attributes

Molecular Weight：

188.05

Exact Mass：

188.05

BRN：

1363930

DSSTox ID：

DTXSID40372354

HScode：

2934999090

Characteristics

PSA：

XLogP3：

2.3

Density：

1.82±0.1 g/cm3(Predicted)

Melting Point：

50 °C

Boiling Point：

286.8±25.0 °C(Predicted)

Flash Point：

127.3±23.2 °C

Refractive Index：

1.642

Vapor Pressure：

0.00258mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

hazard class code：

20/21/22

safety instructions：

22-36/37

GHS Classification：

|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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Guide of 3-Bromo-2-thiophenecarbonitrile

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Latest News
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3-Bromo-2-thiophenecarbonitrile

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