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113512-57-5

113512-57-5 Structure

113512-57-5 Structure
IdentificationBack Directory
[Name]

2,4-Difluoro-5-nitrophenol
[CAS]

113512-57-5
[Synonyms]

,4-Difluoro-5-nitrophenol
2,4-Difluoro-5-nitrophenol
Phenol, 2,4-difluoro-5-nitro-
2,4-Difluoro-5-nitrophenol,98%
2,4-Difluoro-5-hydroxynitrobenzene
[Molecular Formula]

C6H3F2NO3
[MDL Number]

MFCD08443942
[MOL File]

113512-57-5.mol
[Molecular Weight]

175
Chemical PropertiesBack Directory
[Melting point ]

112-120℃
[Boiling point ]

160-162 °C(Press: 24 Torr)
[density ]

1.619±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

6.81±0.24(Predicted)
[Appearance]

Light yellow to green yellow Solid
[Water Solubility ]

Sparingly soluble in water but readily soluble in organic solvents.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Danger
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[HS Code ]

2908990000
Hazard InformationBack Directory
[Uses]

2,4-Difluoro-5-nitrophenol may be used in chemical synthesis.
[Synthesis]

Ethyl 2,4-difluorophenoxycarboxylate

152169-43-2

2,4-Difluoro-5-nitrophenol

113512-57-5

Using 2,4-difluorophenyl ethyl carbonate (3.1 g, 16 mmol) as raw material, nitric acid (0.78 ml, 19 mmol) was slowly added to a solution of sulfuric acid (10 mL) at 0 °C, keeping the reaction temperature at about 0 °C. After 15 min of reaction, the reaction was terminated by adding ice-cold water (70 mL), and the product was extracted with ethyl acetate (2 × 50 mL). The organic layers were combined, washed with brine, dried over anhydrous sodium sulfate, and concentrated to give the nitro product as a thick syrup. The nitro product was dissolved in methanol (20 mL), solid sodium bicarbonate (4.0 g, 47 mmol) was added and stirred for 16 hours at room temperature. After completion of the reaction, the mixture was filtered and the filtrate was concentrated. The resulting solid was dissolved in water (20 ml) and acidified with 3M HCl solution to pH~5. The product was extracted with dichloromethane (3 x 25 mL), the organic layers were combined, washed with brine, dried over anhydrous sodium sulfate, and concentrated to give 2,4-difluoro-5-nitrophenol (2.34 g, 84% yield). The product was confirmed by 1H NMR (400 MHz, acetone-d6): δ 9.59 (s, 1H), 7.78 (t, J=7.2 Hz, 1H), 7.45 (t, J=10.4 Hz, 1H); mass spectrometry (ESI) m/z: 176.0 (M+H+).

[References]

[1] Patent: WO2013/36232, 2013, A2. Location in patent: Paragraph 00224
[2] Synthesis, 1997, # 12, p. 1446 - 1450
[3] Patent: EP755928, 1997, A1
Spectrum DetailBack Directory
[Spectrum Detail]

2,4-Difluoro-5-nitrophenol(113512-57-5)1HNMR
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