METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE
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METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE
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CAS No:
95201-93-7
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Formula:
C6H5BrO3S
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Chemical Name:
METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE
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Synonyms:
methyl 4-bromo-3-hydroxythiophene-2-carboxylate;2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-, methyl ester;4-bromo-3-hydroxythiophene-2-carboxylic acid methyl ester;ACMC-20akgk;Maybridge1_004012;SCHEMBL1760863;CTK5H7549;HMS552O08;ZINC82393;DTXSID30380589
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CAS No:
METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE Basic Attributes
237.07
235.914276
DTXSID30380589
2934999090
Characteristics
74.8
2.7
1.803±0.06 g/cm3 (20 ºC 760 Torr)
79-80°C
247.9±35.0℃ (760 Torr)
103.7±25.9℃
1.617
Sparingly Soluble in water 0.95 g/L @ 25°C.
METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE Use and Manufacturing
To a solution of 10g of 1 (63.2 mmol) in 22 mL of acetic acid was added 3.24 mL of bromine (63.2 mmol) then the mixture was stirred at room temperature for 24h. The solution was poured on 50 mL of water and extracted with 50 mL of CH2Cl2. The organic phase was washed twice with 50 ml of water then dried over MgSO4 and the solvent was removed at reduced pressure. The crude product was purified by flash chromatography on silica gel (CH2Cl2 - EP : 1/2) to afford 11.3 g of 2 (76 percent). m.p. = 86 °C 1H NMR (CDCl3): 3.92 (s, 3H), 7.38 (s, 1H), 9.74 (s, 1H) 13C NMR (CDCl3): 52.2, 102.6, 103.8, 128.1, 160.4, 165.8. MS (EI) : m/z = 236 (M+.)General procedure: NBS (63 mg, 0.35 mmol) was added to a solution of 1 (100 mg, 0.70 mmol) in 10 mL of THF – CH3OH (1:1, v/v) at 0 C and the mixture was stirred at roomtemperature. After 2 h, NBS (50.4 mg, 0.28 mmol) was added again to the mixture at 0 C, and it was stirred at room temperature for 2 h. The solvent wasremoved in vacuo, and water (15 mL) was added to the residue. The aqueouslayer was extracted three times with EtOAc (30 mL). The organic layers weregathered together, washed with water and brine, dried over MgSO4, filtered, and concentrated in vacuo. Et2O (10 mL) was added to the dry residue todiscard succinimide. The filtrate was concentrated in vacuo, and heptane(10 mL) was added to the dry residue to afford 4 as an orange powder (68.6 mg, 44percent yield).
Computed Properties
Molecular Weight:237.07
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:235.91428
Monoisotopic Mass:235.91428
Topological Polar Surface Area:74.8
Heavy Atom Count:11
Complexity:164
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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METHYL 4-BROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE
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