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[ CAS No. 773873-68-0 ]

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2D
Chemical Structure| 773873-68-0
Chemical Structure| 773873-68-0
Structure of 773873-68-0 *Storage: {[proInfo.prStorage]}

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Product Details of [ 773873-68-0 ]

CAS No. :773873-68-0MDL No. :MFCD06201866
Formula : C8H5F3O2 Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :190.12Pubchem ID :-
Synonyms :

Computed Properties of [ 773873-68-0 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 773873-68-0 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 773873-68-0 ]

  • Downstream synthetic route of [ 773873-68-0 ]

[ 773873-68-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 61079-72-9 ]
  • [ 773873-68-0 ]
YieldReaction ConditionsOperation in experiment
In pyridine; methanol; thionyl chloride; Methyl 4-Amino-2,6-difluorobenzoate (Compound H1) A solution of <strong>[61079-72-9]trifluorobenzoic acid</strong> (150 mg, 0.85 mmol, Aldrich) in 0.5 ml of SOCl2 was heated under reflux for 2 h. The reaction mixture was cooled to room temperature, and excess of SOCl2 was removed under reduced pressure. The residue was dissolved in 1 ml of pyridine and 0.2 ml of methanol. After stirring at room temperature for 30 min, solvent was removed and the residue was purified by column chromatography (ethyl acetate/hexane 1/10) to give methyl trifluorobenzoate as a colorless oil.
In pyridine; methanol; thionyl chloride; Methyl 4-Amino-2,6-difluorobenzoate (Compound I) A solution of <strong>[61079-72-9]trifluorobenzoic acid</strong> (150 mg, 0.85 mmol, Aldrich) in 0.5 ml of SOCl2 was heated under reflux for 2 hours. The reaction mixture was cooled to room temperature, and excess of SOCl2 was removed under reduced pressure. The residue was dissolved in 1 ml of pyridine and 0.2 ml of methanol. After stirring at room temperature for 30 min, solvent was removed and the residue was purified by column chromatography (ethyl acetate/hexane 1/10) to give methyl trifluorobenzoate as a colorless oil.
In pyridine; methanol; thionyl chloride; Methyl 4-Amino-2,6-difluorobenzoate (Compound H1) A solution of <strong>[61079-72-9]trifluorobenzoic acid</strong> (150 mg, 0.85 mmol, Aldrich) in 0.5 ml of SOCl2 was heated under reflux for 2h. The reaction mixture was cooled to room temperature, and excess of SOCl2 was removed under reduced pressure. The residue was dissolved in 1 ml of pyridine and 0.2 ml of methanol. After stirring at room temperature for 30 min, solvent was removed and the residue was purified by column chromatography (ethyl acetate/hexane 1/10) to give methyl trifluorobenzoate as a colorless oil.
  • 2
  • [ 67-56-1 ]
  • [ 61079-72-9 ]
  • [ 773873-68-0 ]
YieldReaction ConditionsOperation in experiment
81% With thionyl chloride; at 65℃; for 72h;Inert atmosphere; Cooling with ice; General procedure: A solution of 2,4,6-<strong>[61079-72-9]trifluorobenzoic acid</strong> (47) or 2,3,4-<strong>[61079-72-9]trifluorobenzoic acid</strong> (48) (0.3 g, 1.7 mmol) in dry methanol (10 mL) was prepared in a three-necked, round-bottom flask fitted with a reflux condenser and a calcium chloride tube. The flask was placed in an ice/water bath, thionyl chloride (1.4 mL) was then added dropwise, and the mixture was heated at 60-65 C for three days under argon. After removal of solvent, the resulting residue was purified by extraction with pentane in the case of 49 and using column chromatography on silica gel (hexane/diethyl ether 6:1) for 50.Methyl 2,4,6-trifluorobenzoate (49): Colorless oil, yield 85% (lit. [41] N. Punja, Eur. Pat. Appl. (1981) EP 31199 19810701, CAS Registry number 79538-28-6.[41] Bp 105-110 C/15 mmHg). 1H NMR (CDCl3) delta 3.94 (s, 3H, OCH3), 6.72 (dd, 3J = 3J = 8.3, 2H, H3 and H5).Methyl 2,3,4-trifluorobenzoate (50): Colorless oil, yield 81%. 1H NMR (CDCl3) delta 3.95 (s, 3H, OCH3), 7.03 (m, 1H, H6), 7.74 (m, 1H, H5).
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