4-Bromo-3-thiophenecarboxylic acid
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4-Bromo-3-thiophenecarboxylic acid
structure -
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CAS No:
16694-17-0
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Formula:
C5H3BrO2S
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Chemical Name:
4-Bromo-3-thiophenecarboxylic acid
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Synonyms:
3-Thiophenecarboxylic acid,4-bromo-;4-Bromo-3-thiophenecarboxylic acid;3-Bromo-4-thiophenecarboxylic acid
- Categories:
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CAS No:
4-Bromo-3-thiophenecarboxylic acid Basic Attributes
207.05
207.05
240-739-8
FX6W43FRG7
DTXSID50168205
2934999090
Characteristics
65.5
1.8
1.923±0.06 g/cm3(Predicted)
150-152 °C
318.0±27.0 °C(Predicted)
146.1±23.7 °C
1.650
0mmHg at 25°C
Safety Information
NONH for all modes of transport
2
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (100%): 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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-3-thiophenecarboxylic acid Use and Manufacturing
Ether (100 ml) was cooled to -78 °C under nitrogen. A 1.6 M solution ofn-butyllithium (28.4 ml) was added. A solution of3, 4-dibromothiophene (10 g, 41 .3 mmol) in 50 ml ether was added over 10 min. The solutionwas stirred at -78 °C for 1 0 min, the excess (>50 g) freshly powdered CQ was added. Afterstirring at -78 °C for 1 h, 1 M NaOH (30 ml) diluted with 100 ml water was added (note: CQ>evolution). The solution was allowed to warm until the ice melts. The phases were separated, and the ether phase was extracted with 25 ml 1 N NaOH. The aq, phases were pooled andacidified with 1 N HCI (1 00 ml). The precipitate was filtered off and washed with water, anddried in a vacuum oven to yield white solid (5.8 g, 68percent yield).1.1 1.1.1 4-Bromothiophene-3-carboxylic acid To a mixture of Mg (1.4 g, 60 mmol) and Ia) To a solution of the product from step 1 (10 g, 43 mmol) in methanol (60 mL)was added sodium hydroxide (3.4 g, 86 mmol) and water (1 mL) and the mixture was stirred atRT overnight. The mixture was concentrated in vacuo, the residue diluted with water (30mL)and extracted with EtOAc (25 mL x 4). The pH of aqueous layer was adjusted to ~3 with 1MHCl and the aqueous phase extracted with EtOAc (25 mL x 4). The combined extracts were25 dried over Na2S04, filtered and the filtrate concentrated in vacuo to provide the title compound(7.9 g) as a yellow solid. LRMS m/z (M+H) 206.9, 208.9 found, 206.9, 208.9 required.To a solution of the product from step 1 (10 g, 43 mmol) in methanol (60 mL) was added sodium hydroxide (3.4 g, 86 mmol) and water (1 mL) and the mixture was stirred at RT overnight. The mixture was concentrated in vacuo, the residue diluted with water (30mL) and extracted with EtOAc (25 mL x 4). The pH of aqueous layer was adjusted to ~3 with 1M HCl and the aqueous phase extracted with EtOAc (25 mL x 4). The combined extracts were dried over NaTo a solution of the product from step 1 (10 g, 43 mmoi) in methanol (60 mL) was added sodium hydroxide (3.4 g, 86 mmoi) and water (1 mL) and the mixture was stirred at RT overnight. The mixture was concenirated in vacuo, the residue diluted with waler (3OmL) and extracted with EtOAc (25 mL x 4). The pH of aqueous layer was adjusted to with IM HCI and the aqueous phase extracted with EtOAc (25 rnL x 4). The combined extracts were driedover Na2SO4 filtered and the filtrate concentrated in vacuo to provide the title compoud (7.9 g) as a yellow solid, LRMS rn/z (M+H) 206.9, 208, 9 found, 206, 9, 208.9 required.General procedure for the synthesis of CI A mixture of fuming nitric acid (0.5 mL) and H2S04 (0.4 mL) was added slowly to a solution of
Computed Properties
Molecular Weight:207.05
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:205.90371
Monoisotopic Mass:205.90371
Topological Polar Surface Area:65.5
Heavy Atom Count:9
Complexity:128
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Bromo-3-thiophenecarboxylic acid
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