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123843-65-2

123843-65-2 Structure

123843-65-2 Structure
IdentificationMore
[Name]

2,6-DIFLUORO-4-METHOXYBENZOIC ACID
[CAS]

123843-65-2
[Synonyms]

2,6-DIFLUORO-4-METHOXYBENZOIC ACID
RARECHEM AL BO 2258
2,6-DIFLUORO-4-METHOXYBENZOIC ACID, 98% MIN.
[Molecular Formula]

C8H6F2O3
[MDL Number]

MFCD02949623
[Molecular Weight]

188.13
[MOL File]

123843-65-2.mol
Chemical PropertiesBack Directory
[Melting point ]

184-185°C
[Boiling point ]

232.0±35.0 °C(Predicted)
[density ]

1.399±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

powder
[pka]

2.61±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

1S/C8H6F2O3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
[InChIKey]

LGHVYSAINQRZJQ-UHFFFAOYSA-N
[SMILES]

COc1cc(F)c(C(O)=O)c(F)c1
[CAS DataBase Reference]

123843-65-2(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 .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S36/37:Wear suitable protective clothing and gloves .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

2918999090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Spectrum DetailBack Directory
[Spectrum Detail]

2,6-DIFLUORO-4-METHOXYBENZOIC ACID(123843-65-2)1HNMR
2,6-DIFLUORO-4-METHOXYBENZOIC ACID(123843-65-2)19FNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

2,6-Difluoro-4-methoxybenzoic acid, 97%(123843-65-2)
[Sigma Aldrich]

123843-65-2(sigmaaldrich)
Hazard InformationBack Directory
[Synthesis]

Carbon dioxide

124-38-9

3,5-Difluoroanisole

93343-10-3

2,6-DIFLUORO-4-METHOXYBENZOIC ACID

123843-65-2

A hexane solution (31.2 mL) of 1.6 M n-butyllithium was slowly added dropwise to a tetrahydrofuran (120 mL) solution of 1,3-difluoro-5-methoxybenzene (5.54 g) at -78 °C under nitrogen protection. The reaction temperature of -78 °C was maintained and stirring was continued for 30 min. Subsequently, sublimated dry ice (8.46 g) was added to the reaction system through a silica gel tube and the reaction was continued at -78 °C. The reaction mixture was gradually warmed to room temperature and stirred for 5 min. After completion of the reaction, the reaction solution was acidified by slowly adding 1 N hydrochloric acid solution to the reaction solution at 0 °C. The reaction mixture was extracted with mixed ethyl acetate/tetrahydrofuran solvent and the organic phases were combined. The organic phase was washed with saturated brine and dried over anhydrous magnesium sulfate. The solvent was removed by concentration under reduced pressure and the resulting solid was washed with hexane and diisopropyl ether to give 2,6-difluoro-4-methoxybenzoic acid (5.00 g) as a white solid. The product was characterized by 1H NMR (400 MHz, DMSO-d6): δ 3.83 (3H, s), 6.82 (2H, d, J = 11.0 Hz), 13.43 (1H, brs).

[References]

[1] Heterocycles, 2006, vol. 67, # 2, p. 489 - 494
[2] Tetrahedron Letters, 2004, vol. 45, # 1, p. 95 - 98
[3] Patent: US2016/115128, 2016, A1. Location in patent: Paragraph 1337; 1338
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