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ChemicalBook--->CAS DataBase List--->450-83-9

450-83-9

450-83-9 Structure

450-83-9 Structure
IdentificationMore
[Name]

4-FLUORO-2-METHOXYBENZALDEHYDE
[CAS]

450-83-9
[Synonyms]

2-METHOXY-4-FLUOROBENZALDEHYDE
4-FLUORO-2-METHOXYBENZALDEHYDE
Fluoromethoxybenzaldehyde4
[EINECS(EC#)]

200-258-5
[Molecular Formula]

C8H7FO2
[MDL Number]

MFCD00143318
[Molecular Weight]

154.14
[MOL File]

450-83-9.mol
Chemical PropertiesBack Directory
[Melting point ]

55 °C
[Boiling point ]

224.6±20.0 °C(Predicted)
[density ]

1.192±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[solubility ]

soluble in Methanol
[form ]

powder to lump
[color ]

White to Orange to Green
[Sensitive ]

Air Sensitive
[CAS DataBase Reference]

450-83-9(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[Hazard Note ]

Irritant
[HS Code ]

29124990
Hazard InformationBack Directory
[Uses]

4-Fluoro-2-methoxy-benzaldehyde is used in the synthesis of imidazopyridazinones acting as novel PDE7 inhibitors for application towards Parkinson’s disease treatment.
[Synthesis]

Formaldehyde

50-00-0

3-Fluorophenol

372-20-3

Dimethyl sulfate

77-78-1

4-FLUORO-2-METHOXYBENZALDEHYDE

450-83-9

2-Fluoro-6-methoxybenzaldehyde

146137-74-8

3-Fluorophenol (20 g, 0.2 mol) was dissolved in molecular sieve-dried acetonitrile (500 mL), stirred under argon protection, and anhydrous magnesium chloride (102 g, 1.1 mol) was added. after 5 min, triethylamine (225 mL, 1.6 mol) was added, and an exothermic mixture was observed. After continued stirring for 30 min, paraformaldehyde (63 g) was added and the reaction was carried out for 3 h at 50 °C. Upon completion of the reaction, the pH was adjusted to 4 with 1N aqueous hydrochloric acid and the mixture was subsequently extracted with ethyl acetate (3 x 150 mL). The organic phases were combined, dried with anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure to give 49.9 g of a dark red oily crude product (containing 4-fluoro-2-methoxybenzaldehyde and 2-fluoro-6-methoxybenzaldehyde), which was subsequently solidified. The crude product was dissolved in tetrahydrofuran (100 mL), potassium carbonate (81.2 g, 0.6 mol) and dimethyl sulfate (25.4 mL, 0.3 mol) were added, and the reaction was carried out at 40 °C overnight. Complete consumption of the raw materials was confirmed by TLC. Potassium carbonate was removed by filtration and the solid was washed with ethyl acetate (3 x 100 mL). The organic phases were combined, dried and concentrated with anhydrous magnesium sulfate. The residue was purified by column chromatography (eluent was petroleum ether/ethyl acetate, 15:1, v/v) to afford the intermediate 4-fluoro-2-methoxybenzaldehyde (15.8 g) and the by-product 2-fluoro-6-methoxybenzaldehyde (2.8 g), both as pale yellow solids, in an overall yield of 68%. 4-fluoro-2-methoxybenzaldehyde: melting point: °C; 1H NMR (300 MHz. CDCl3) δ 10.4 (1H, s), 7.85 (1H, dd, J = 8.4 Hz, 6.9 Hz), 6.75-6.67 (2H, m), 3.93 (3H, d, J =11.0 Hz), 13C NMR (75MHz, CDCl3) δ 130.9 (d, J =11.6 Hz), 121.6 (d, J = 2.7 Hz), 108.1 (d, J =22.1 Hz), 99.7 (d, J =25.7 Hz), 56.0. 2-Fluoro-6-methoxybenzaldehyde: melting point: 60-61 °C; 1H NMR (300 MHz, CDCl3) δ 10.3 (1H, s), 7.41 (1H, dd, J =15.0 Hz, 8.4 Hz), 6.71-6.61 (2.2). 6.71-6.61 (2H, m), 3.85 (3H, s), 13C NMR (75MHz, CDCl3) δ 187.4 (d, J = 3.4 Hz), 163.3 (d, J = 260.5 Hz), 162.2 (d, J = 5.4 Hz), 136.2 (d, J = 12.0 Hz), 114.0, 108.6 ( d, J = 21.3 Hz), 107.3 (d, J = 3.5 Hz), 56.3.

[References]

[1] European Journal of Organic Chemistry, 2016, vol. 2016, # 7, p. 1429 - 1438
[2] Patent: CN104557654, 2017, B. Location in patent: Paragraph 0086-0088
Spectrum DetailBack Directory
[Spectrum Detail]

4-FLUORO-2-METHOXYBENZALDEHYDE(450-83-9)1HNMR
4-FLUORO-2-METHOXYBENZALDEHYDE(450-83-9)19FNMR
4-FLUORO-2-METHOXYBENZALDEHYDE(450-83-9)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

450-83-9(sigmaaldrich)
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