Benzonitrile, 5-formyl-2-hydroxy- (9CI)
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Benzonitrile, 5-formyl-2-hydroxy- (9CI)
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CAS No:
73289-79-9
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Formula:
C8H5NO2
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Chemical Name:
Benzonitrile, 5-formyl-2-hydroxy- (9CI)
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Synonyms:
5-FORMYL-2-HYDROXYBENZONITRILE;3-Cyano-4-hydroxybenzaldehyde;Benzonitrile,5-formyl-2-hydroxy-;SCHEMBL1515823;CTK5D7738;DTXSID50622514;CS-B1369;ZINC39061652;AKOS024049145;MB25655
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CAS No:
Benzonitrile, 5-formyl-2-hydroxy- (9CI) Use and Manufacturing
Intermediate 61: 5-formyl-2-hydroxy-3-nitrobenzonitrile[00504] Step 1: Synthesis of 5-formyl-2-hydroxybenzonitrile: To a mixture of 3- bromo-4-hydroxybenzaldehyde (1.00 g, 4.97 mmol) in DMF (10 mL) was added cuprous cyanide (660 mg, 7.46 mmol). The mixture was heated at 180°C for 8 hours. The solution was filtered off and purified by chromatography on silica gel (PE / EtOAc =8: 1) (210 mg, 29percent).To a stirred solution of 3-bromo-4-hydroxybenzaldehyde (5 g, 24.87 mmol) in DMF (50 mL) at room temperature was added CuCN (3.3 g, 37.31 mmol). The reaction mass was heated to 180° C. under microwave for 4 h. The reaction mass was filtered through celite pad, the filtrate was concentrated under reduced pressure to get crude compound. The crude compound was purified by silica gel column chromatography (100-200) using ethyl acetate in pet ether (30:70) and obtained 5-formyl-2-hydroxybenzonitrile (0.25 g, yield: 6.84percent LC-MS: 89.45percent) as a brown solid. [C[00461] Intermediate 47a and 47b : Synthesis of 5-formyl-2-hydroxybenzonitrile (Intermediate 47a) and 3-formyl-2-hydroxybenzonitrile (Intermediate 47b)[00462] To a solution of 2-hydroxybenzonitrile (4.70 g, 41.6 mmol) in acetic acid (40 mL) was added hexamethylenetetraamine (8.7 g, 62.4 mmol) and the mixture was heated to 120 °C for 2 h. The mixture was cooled to room temperature, followed by a standard aqueous/EtOAc workup and purified by silica gel column chromatography (PE : EA = 1 : 1) to afford 5-formyl-2-hydroxybenzonitrile (Intermediate 47a) as a white powder (540 mg, 9percent) and 3-formyl-2-hydroxybenzonitrile (Intermediate 47b) as a white powder (1.17 g, 19percent).
Computed Properties
Molecular Weight:147.13
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:147.032028402
Monoisotopic Mass:147.032028402
Topological Polar Surface Area:61.1
Heavy Atom Count:11
Complexity:194
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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