4-Bromo-2-thiophenecarboxaldehyde
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4-Bromo-2-thiophenecarboxaldehyde
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CAS No:
18791-75-8
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Formula:
C5H3BrOS
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Chemical Name:
4-Bromo-2-thiophenecarboxaldehyde
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Synonyms:
2-Thiophenecarboxaldehyde,4-bromo-;4-Bromo-2-thiophenecarboxaldehyde;4-Bromo-2-formylthiophene;3-Bromo-5-formylthiophene;3-Bromo-5-thiophenecarboxaldehyde;4-Bromothiophen-2-aldehyde;4-Bromothiophen-2-carboxaldehyde;4-Bromothiophene-2-carbaldehyde
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CAS No:
Characteristics
45.3
2.1
White to beige Powder or Granules
1.770 (estimate)
44-45 °C
114-115 °C @ Press: 11 Torr
>230 °F
1.653
2-8°C
0.0359mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38-20/21/22
22-24/25-36/37/39-26-36
Xn,Xi
Irritant
Stable at room temperature in closed containers under normal storage and handling conditions.
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-2-thiophenecarboxaldehyde Use and Manufacturing
Under mechanical agitation, Add (0.42 mol, 100 g) SM and 200 mL of anhydrous THF to a three-neck bottle.Stir until completely dissolved, Replace the nitrogen twice, The solution is cooled to -50~-40 °C, Slowly add (0.71 mol, 545 mL) isopropyl magnesium chloride lithium chloride (1.3 M tetrahydrofuran solution), Control the dropping temperature not to exceed -40 ° C, After the addition is completed, the reaction is carried out at -40 ° C for 7-8 h.To the reaction solution, (0.63 mol, 45.7 g) of N, N-dimethylformamide was slowly added dropwise.Control the dropping temperature not to exceed -40 ° C, Temperature adjustment to -10 ° C, Continue to react at -10 ° C for 16-18 h.The reaction droplets were added to (812 g) of a 16percent by mass aqueous solution of citric acid.Control the dropping temperature not to exceed 10 ° C, Adjust the temperature to 15-25 ° C, Stir at 15-25 ° C for 15-30 min, Let stand layering.The organic layer was concentrated to 100 mL.Add 500mL of toluene, The toluene layer was washed once with 200 mL of water.The organic layer was concentrated to 200 mL.Heat to 50-60 ° C, Stir at 50-60 ° C for 0.5-1 h until completely dissolved.Cooling to 20 ~ 30 , stirred for 20 ~ 30 1 ~ 2h, Add 400 mL of methylcyclomethane dropwise, Continue to cool down to 5 ° C, Stir at 5 ° C for 7 h, filter, The filter cake was rinsed once with 100mL methylcyclohexyl methane, Drying gave the white solid intermediate B (63 g, >98percent EtOAc, Purity , yield 79percent)Referring to Figure 1, see FIG. 2 NMR.General procedure: To the solution of 1M NaHMDS (8.8 mL, 8.8 mmol) in THF was slowly added the substrate (6.8 mmol) at 0
Used as pharmaceutical intermediate
Computed Properties
Molecular Weight:191.05
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:189.90880
Monoisotopic Mass:189.90880
Topological Polar Surface Area:45.3
Heavy Atom Count:8
Complexity:96.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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