No renderable structure data available
CC(C)(C)SC1=C(C=CC=C1Br)C=OChemical Intermediate
Structures, identifiers and computed properties have been matched to the database record by CAS.
| Intermediates | 3-bromo-2-tert-butylsulfanylbenzaldehyde |
|---|---|
| IUPAC Name | — |
| CAS Number | 1326713-90-9 |
| Database ID | 86662397 |
| Molecular Formula | — |
| Molecular Weight | — |
Product Information
3-bromo-2-tert-butylsulfanylbenzaldehyde (CAS 1326713-90-9) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
Potential Applications
For professional research and industrial use only
Database ID 86662397
Safety Notice
For professional research and industrial use only. Review the supplier safety data sheet before handling.
Synthesis data
9 reactions · 9 references
Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-7c8e8cffc9284cad9cc09272c4bb405dConditions: temp:67.51; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-tert-butylsulfanyl-benzaldehyde (6.7 g, 25 mmol) and hydroxylamine hydrochloride (7.9 g, 116 mmol) in 2-propanol (200 mL) and water (40 mL) was heated to 65-70° C. overnight. 2-Propanol was evaporated and water (150 mL) was added to the residue followed by saturated aqueous sodium bicarbonate to bring the pH to ˜8.5. The mixture was extracted with DCM (3×80 mL). The combined organic fractions were dried over sodium sulfate, filtered, and concentrated to afford the title compound, which was used immediately without further purification. 1H NMR (300 MHz, CD3OD): δ 1.28 (s, 9H), 7.25-7.35 (t, J=7.8 Hz, 1H), 7.79 (d, J=6.6 Hz, 1H), 7.89 (d, J=6.3 Hz, 1H), 8.83 (s, 1H). 2-Propanol was evaporated water (150 mL) was added to the residue The mixture was extracted with DCM (3×80 mL) The combined organic fractions were dried over sodium sulfate filtered concentrated
Source ID: ord-1c5ca2ddc72f4b629ae272aa4eecacfcConditions: temp:110.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-fluorobenzaldehyde (5.0 g, 25 mmol), potassium carbonate (4.0 g, 30 mmol) and 2-methyl-2-propanethiol (5.5 mL, 49 mmol) in dry DMF (25 mL) was heated to 110° C. in a sealed tube for 16 h. The reaction mixture was cooled to RT, added to water (100 mL) and extracted with DCM (3×50 mL). The combined organic fractions were washed with water (50 mL), dried, and evaporated to afford 6.7 g (98%) of the crude title compound which was used without further purification. 1H NMR (300 MHz, CDCl3): δ 1.31 (s, 9H), 7.26-7.41 (m, 1H), 7.93-7.99 (m, 2H), 10.73 (s, 1H). The reaction mixture was cooled to RT extracted with DCM (3×50 mL) The combined organic fractions were washed with water (50 mL) dried evaporated
Source ID: ord-9356c753a1e344abb506c2b0a4d487a4Conditions: temp:67.51; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-tert-butylsulfanyl-benzaldehyde (6.7 g, 25 mmol) and hydroxylamine hydrochloride (7.9 g, 116 mmol) in 2-propanol (200 mL) and water (40 mL) was heated to 65-70° C. overnight. 2-Propanol was evaporated and water (150 mL) was added to the residue followed by saturated aqueous sodium bicarbonate to bring the pH to ˜8.5. The mixture was extracted with DCM (3×80 mL). The combined organic fractions were dried over sodium sulfate, filtered, and concentrated to afford the title compound, which was used immediately without further purification. 1H NMR (300 MHz, CD3OD): δ 1.28 (s, 9H), 7.25-7.35 (t, J=7.8 Hz, 1H), 7.79 (d, J=6.6 Hz, 1H), 7.89 (d, J=6.3 Hz, 1H), 8.83 (s, 1H). 2-Propanol was evaporated water (150 mL) was added to the residue The mixture was extracted with DCM (3×80 mL) The combined organic fractions were dried over sodium sulfate filtered concentrated
Source ID: ord-1c5ca2ddc72f4b629ae272aa4eecacfcConditions: temp:110.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-fluorobenzaldehyde (5.0 g, 25 mmol), potassium carbonate (4.0 g, 30 mmol) and 2-methyl-2-propanethiol (5.5 mL, 49 mmol) in dry DMF (25 mL) was heated to 110° C. in a sealed tube for 16 h. The reaction mixture was cooled to RT, added to water (100 mL) and extracted with DCM (3×50 mL). The combined organic fractions were washed with water (50 mL), dried, and evaporated to afford 6.7 g (98%) of the crude title compound which was used without further purification. 1H NMR (300 MHz, CDCl3): δ 1.31 (s, 9H), 7.26-7.41 (m, 1H), 7.93-7.99 (m, 2H), 10.73 (s, 1H). The reaction mixture was cooled to RT extracted with DCM (3×50 mL) The combined organic fractions were washed with water (50 mL) dried evaporated
Source ID: ord-9356c753a1e344abb506c2b0a4d487a4Conditions: temp:110.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-fluorobenzaldehyde (5.0 g, 25 mmol), potassium carbonate (4.0 g, 30 mmol) and 2-methyl-2-propanethiol (5.5 mL, 49 mmol) in dry DMF (25 mL) was heated to 110° C. in a sealed tube for 16 h. The reaction mixture was cooled to RT, added to water (100 mL) and extracted with DCM (3×50 mL). The combined organic fractions were washed with water (50 mL), dried, and evaporated to afford 6.7 g (98%) of the crude title compound which was used without further purification. 1H NMR (300 MHz, CDCl3): δ 1.31 (s, 9H), 7.26-7.41 (m, 1H), 7.93-7.99 (m, 2H), 10.73 (s, 1H). The reaction mixture was cooled to RT extracted with DCM (3×50 mL) The combined organic fractions were washed with water (50 mL) dried evaporated
Source ID: ord-9356c753a1e344abb506c2b0a4d487a4Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-7c8e8cffc9284cad9cc09272c4bb405dConditions: temp:67.51; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-tert-butylsulfanyl-benzaldehyde (6.7 g, 25 mmol) and hydroxylamine hydrochloride (7.9 g, 116 mmol) in 2-propanol (200 mL) and water (40 mL) was heated to 65-70° C. overnight. 2-Propanol was evaporated and water (150 mL) was added to the residue followed by saturated aqueous sodium bicarbonate to bring the pH to ˜8.5. The mixture was extracted with DCM (3×80 mL). The combined organic fractions were dried over sodium sulfate, filtered, and concentrated to afford the title compound, which was used immediately without further purification. 1H NMR (300 MHz, CD3OD): δ 1.28 (s, 9H), 7.25-7.35 (t, J=7.8 Hz, 1H), 7.79 (d, J=6.6 Hz, 1H), 7.89 (d, J=6.3 Hz, 1H), 8.83 (s, 1H). 2-Propanol was evaporated water (150 mL) was added to the residue The mixture was extracted with DCM (3×80 mL) The combined organic fractions were dried over sodium sulfate filtered concentrated
Source ID: ord-1c5ca2ddc72f4b629ae272aa4eecacfcConditions: temp:110.01; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: A mixture of 3-bromo-2-fluorobenzaldehyde (5.0 g, 25 mmol), potassium carbonate (4.0 g, 30 mmol) and 2-methyl-2-propanethiol (5.5 mL, 49 mmol) in dry DMF (25 mL) was heated to 110° C. in a sealed tube for 16 h. The reaction mixture was cooled to RT, added to water (100 mL) and extracted with DCM (3×50 mL). The combined organic fractions were washed with water (50 mL), dried, and evaporated to afford 6.7 g (98%) of the crude title compound which was used without further purification. 1H NMR (300 MHz, CDCl3): δ 1.31 (s, 9H), 7.26-7.41 (m, 1H), 7.93-7.99 (m, 2H), 10.73 (s, 1H). The reaction mixture was cooled to RT extracted with DCM (3×50 mL) The combined organic fractions were washed with water (50 mL) dried evaporated
Source ID: ord-9356c753a1e344abb506c2b0a4d487a4PubChem References
These sources are listed in the compound's public database record.
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