ChemicalBook--->CAS DataBase List--->1092400-82-2

1092400-82-2

1092400-82-2 Structure

1092400-82-2 Structure
IdentificationBack Directory
[Name]

3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid
[CAS]

1092400-82-2
[Synonyms]

-1,2,4-oxadiazol-3-yl)
3-(5-(Trifluoromethyl)
thiophene-2,5-diyldiMethanol
3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid
Benzoic acid, 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-
[Molecular Formula]

C10H5F3N2O3
[MDL Number]

MFCD09907879
[MOL File]

1092400-82-2.mol
[Molecular Weight]

258.15
Chemical PropertiesBack Directory
[Melting point ]

114-117℃
[Boiling point ]

365℃
[density ]

1.45
[Fp ]

175℃
[storage temp. ]

2-8°C
[pka]

3.54±0.10(Predicted)
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[HS Code ]

2916399090
Hazard InformationBack Directory
[Synthesis]

3-[(HYDROXYAMINO)IMINOMETHYL]-BENZOIC ACID

199447-10-4

Trifluoroacetic anhydride

407-25-0

3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid

1092400-82-2

3-(N-hydroxyformamidinyl)benzoic acid (1 g, 5.6 mmol) was dissolved in anhydrous pyridine (15 mL) and cooled to 0 °C. Trifluoroacetic anhydride (2.3 mL, 16.7 mmol) was added slowly and dropwise. After the reaction mixture was gradually warmed to room temperature, it was further heated to 50 °C and the reaction was maintained for 3 hours. After completion of the reaction, the mixture was poured into ice water and the pH was adjusted to 4 with 1.5 N HCl. The product was extracted with EtOAc and concentrated under reduced pressure to remove the solvent. The crude product was purified by column chromatography (silica gel 60-120 mesh, eluent: 10% EtOAc/petroleum ether) to afford the target compound 3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid (400 mg, 28% yield). The product was confirmed by 1H NMR (400 MHz, CDCl3): δ 13.44 (br s, 1H), 8.56 (s, 1H), 8.30 (d, J=7.9 Hz, 1H), 8.21 (d, J=7.9 Hz, 1H), 7.78 (t, J=7.8 Hz, 1H). Mass spectrometry (ESI) analysis: m/z calculated value of C10H5F3N2O3 was 258.03; measured value 257 (M-H).

[References]

[1] Patent: WO2013/6408, 2013, A1. Location in patent: Page/Page column 39; 40
[2] Patent: EP2533783, 2015, B1. Location in patent: Paragraph 0136-0137
[3] Patent: WO2017/112838, 2017, A1. Location in patent: Paragraph 87
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