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187543-87-9

187543-87-9 Structure

187543-87-9 Structure
IdentificationMore
[Name]

2,3-DIFLUORO-6-METHOXYBENZALDEHYDE
[CAS]

187543-87-9
[Synonyms]

2,3-DIFLUORO-6-METHOXYBENZALDEHYDE
2,3-Difluoro-6-methoxybenzaldehyde 98%
2,3-Difluoro-6-methoxybenzaldehyde98%
2,3-DIFLUORO-6-METHOXY-BENZALDEHYD, 98+%
[Molecular Formula]

C8H6F2O2
[MDL Number]

MFCD02093968
[Molecular Weight]

172.13
[MOL File]

187543-87-9.mol
Chemical PropertiesBack Directory
[Melting point ]

55-57
[Boiling point ]

233.0±35.0 °C(Predicted)
[density ]

1.289±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[form ]

powder to crystal
[color ]

White to Light yellow to Light orange
[Sensitive ]

Air Sensitive
[InChI]

InChI=1S/C8H6F2O2/c1-12-7-3-2-6(9)8(10)5(7)4-11/h2-4H,1H3
[InChIKey]

AKOJAYHBKACKNJ-UHFFFAOYSA-N
[SMILES]

C(=O)C1=C(OC)C=CC(F)=C1F
[CAS DataBase Reference]

187543-87-9(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26-37
[Hazard Note ]

Irritant/Air Sensitive
[HS Code ]

29130000
Spectrum DetailBack Directory
[Spectrum Detail]

2,3-DIFLUORO-6-METHOXYBENZALDEHYDE(187543-87-9)1HNMR
2,3-DIFLUORO-6-METHOXYBENZALDEHYDE(187543-87-9)FT-IR
Hazard InformationBack Directory
[Synthesis]

N,N-Dimethylformamide

68-12-2

3,4-Difluoroanisole

115144-40-6

2,3-DIFLUORO-6-METHOXYBENZALDEHYDE

187543-87-9

a) General procedure for the synthesis of 2,3-difluoro-6-methoxybenzaldehyde: A 2 M solution of diisopropylaminolithium THF/n-heptane (171 mL, 341 mmol) was diluted with dry THF (250 mL) under nitrogen protection and cooled to -75°C. A solution of 3,4-difluoroanisole (46.8 g, 325 mmol) in anhydrous THF (100 mL) was added slowly dropwise and stirred for 1 hour keeping the temperature at -75 °C. Subsequently, dry N,N-dimethylformamide (27.6 mL, 358 mmol) was added slowly and stirring was continued at -70 °C for 10 min. After the reaction was completed, acetic acid (30 mL) and water (400 mL) were added and warmed to 10 °C. The reaction mixture was extracted with ether (2 x 300 mL). The organic phases were combined and washed sequentially with water (250 mL), 0.2N aqueous hydrochloric acid (400 mL) and brine (2 x 250 mL), dried with anhydrous magnesium sulfate, and the solvent was concentrated under reduced pressure to give a red to orange oil, which was allowed to stand and crystallized. Purification by recrystallization from ether/petroleum ether (40-60 °C) afforded the target product 2,3-difluoro-6-methoxybenzaldehyde (53.0 g, 95% yield).1H NMR (300 MHz, CDCl3) δ: 10.40 (1H, s, CHO), 7.37 (1H, q, ArH), 6.71 (1H, m, ArH), 3.93 ( 3H, s, OCH3).

[References]

[1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 21, p. 5395 - 5399
[2] Patent: US2009/118546, 2009, A1. Location in patent: Page/Page column 5-6
[3] Patent: WO2004/43904, 2004, A1. Location in patent: Page 39 - 40
[4] Patent: US2011/124686, 2011, A1. Location in patent: Page/Page column 45
[5] Patent: WO2017/221092, 2017, A1. Location in patent: Paragraph 00142
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