3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE
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3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE
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CAS No:
127842-54-0
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Formula:
C9H6F4O3
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Chemical Name:
3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE
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Synonyms:
3,4-BIS(DIFLUOROMETHOXY)BENZALDEHYDE;3,4-Bis-difluoromethoxy-benzaldehyde;Benzaldehyde, 3,4-bis(difluoromethoxy)-;3,4-Bis-difluoromethoxybenzaldehyde;PubChem22247;KSC914C4H;SCHEMBL140841;CTK8B4143;DTXSID40561105;3,4-Bisdifluoromethoxybenzaldehyde
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CAS No:
3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE Basic Attributes
238.1357528
238.025314
1312995-182-4
DTXSID40561105
2913000090
3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE Use and Manufacturing
To a solution of 3, 4-dihydroxybenzaldehyde (300 mg, 2.2mmol) in DMF (9.0 mL) and H2O (1.0 mL) was added sodium chlorodifluoroacetate (1.33 g) and K2CO3 (729 mg). The mixture was heated up to 100°C for 2 h before cooling down to rt. Concentrated HCl (1.54 mL) and H2O (2.0 mL) were added and the reaction was stirred overnight. The mixture was neutralized with IN NaOH to pH > 9, extracted with EtOAc, washed with brine, dried over MgS O4 and concentrated. The crude product was purified by silica gel chromatography to give 132 A (470 mg, 90percent yield). Sodium chlorodifluoroacetate (88 g, 58mmol) was added to a suspension of 3, 4-dihydroxybenzaldehyde (11) (20 g, 14 mmol), potassiumcarbonate (80 g, 58 mmol) and water (10 mL, 58 mmol) in DMF (200 mL). Thesuspension was heated to 80 °C for 16h and then cooled to rt and diluted with water. The aqueous phase was extractedwith EtOAc and the combined organic fractions were washed with water, brine, dried and concentrated. The residue was partially purified by columnchromatography, eluting with 5-10percent EtOAc/petrol to give 3, 4-bis(difluoromethoxy)benzaldehyde(22.5 g, 65percent) as a colourless oil; δStep 1 2a. 2a. Methyl chlorodifluoroacetate (15.3 mL, 145 mmol) was added to a suspension of 3, 4- dihydroxybenzaldehyde (5.0 g, 36 mmol) and potassium carbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 Methyl chlorodifluoroacetate (15.3 mL, 145mmol) was added to a suspension of 3, 4-dihydroxybenzaldehyde (11) (5.0 g, 36 mmol) and potassiumcarbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 °C for 16 h and then diluted with water. The aqueous phase wasextracted with EtOAc and the combined organic fractions were washed withsaturated aqueous NaHCO
3,4-Bis(difluoromethoxy)benzaldehyde is an impurity of the antiasthmatic drug Roflumilast (R639700). 3,4-Bis(difluoromethoxy)benzaldehyde is used in the preparation of diphenylethylene compounds as PDE4 (phosphodiesterase-4) inhibitors for treatment of cancer, CNS disorders, and inflammatory disorders.
Computed Properties
Molecular Weight:238.14
XLogP3:3.2
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:238.02530670
Monoisotopic Mass:238.02530670
Topological Polar Surface Area:35.5
Heavy Atom Count:16
Complexity:225
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3,4-BIS-DIFLUOROMETHOXY-BENZALDEHYDE
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