α,α,α-Trifluor-o-toluylsure

Bezeichnung:α,α,α-Trifluor-o-toluylsure

CAS-Nr433-97-6

Englisch Name:2-(Trifluoromethyl)benzoic acid

CBNumberCB3709678

SummenformelC8H5F3O2

Molgewicht190.12

MOL-Datei433-97-6.mol

Synonyma

α,α,α-Trifluor-o-toluylsure

α,α,α-Trifluor-o-toluylsure physikalisch-chemischer Eigenschaften

Schmelzpunkt	107-110 °C(lit.)
Siedepunkt	247 °C753 mm Hg(lit.)
Dichte	3.375 g/mL at 25 °C(lit.)
Flammpunkt	247-254°C
storage temp.	Sealed in dry,Room Temperature
Löslichkeit	DMSO (Slightly), Methanol (Slightly)
pka	3.20±0.36(Predicted)
Aggregatzustand	Crystalline Powder
Farbe	Slightly yellow to yellow-brown
Wasserlöslichkeit	4.8g/L(25 ºC)
BRN	976984
InChI	1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey	FBRJYBGLCHWYOE-UHFFFAOYSA-N
SMILES	OC(=O)c1ccccc1C(F)(F)F
CAS Datenbank	433-97-6(CAS DataBase Reference)
NIST chemische Informationen	«alpha»,«alpha»,«alpha»-Trifluoro-o-toluic acid(433-97-6)
EPA chemische Informationen	Benzoic acid, 2-(trifluoromethyl)- (433-97-6)

Sicherheit

Kennzeichnung gefährlicher	Xn,N,Xi
R-Sätze:	20/22-51/53-36/37/38
S-Sätze:	61-36-26
RIDADR	UN 1549 6.1/PG 3
WGK Germany	2
F	1-10
TSCA	TSCA listed
HazardClass	IRRITANT
HS Code	29163990
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Gefahreninformationscode (GHS)

2-(Trifluoromethyl)benzoic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R20/22:Gesundheitsschädlich beim Einatmen und Verschlucken.
R51/53:Giftig für Wasserorganismen, kann in Gewässern längerfristig schädliche Wirkungen haben.
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S61:Freisetzung in die Umwelt vermeiden. Besondere Anweisungen einholen/Sicherheitsdatenblatt zu Rate ziehen.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
Chemische Eigenschaften
slightly yellow to yellow-brown crystalline powder
Verwenden
2-(Trifluoromethyl)benzoic acid was used in the synthesis of 1,3,4-oxadiazole derivatives containing 2-fluoro-4-methoxy moiety. It was also used to investigate the binding of 2-pyridinone and amino acid derivative as ligands with chaperones PapD and FimC by surface plasmon resonance and ¹HNMR spectroscopy.
Verwenden
2-(Trifluoromethyl)benzoic Acid is used in biochemical genetics studies such as Plasmid-encoded phthalate catabolic pathway in Arthrobacter keyseri 12B.
Definition
ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 2-position.
Synthese

In a 5L stainless steel high-pressure reactor equipped with a mixer and a thermometer, the temperature was lowered to below 5C, hydrogen fluoride and 2-trichloromethyl dichlorobenzyl were added sequentially and the mass ratio of the two was 0.2:1, and then the catalyst perfluorooctane sulfonyl fluoride was added, and the mass ratio of 2-trichloromethyl dichlorobenzyl to the catalyst was 1:0.001, and the reaction pressure was controlled to be 2.5-2.8MPa for 4 hours. The temperature was raised to 80-90C, and the reaction pressure was controlled at 2.5-2.8 MPa for 4 hours. Sampling, GC detection, the intermediate product 2-difluoromonochloromethyl dichlorobenzyl content of 0.3%. At the end of the reaction, the excess hydrogen fluoride was removed by nitrogen purging, and neutralized with aqueous potassium carbonate to pH=6-7. After standing, the product 2-trifluoromethyl dichlorobenzyl chloride was isolated with 96.6% content and 94.1% yield.
The fluorination reaction product 2-trifluoromethyl dichlorobenzyl and nitric acid were reacted to obtain the target compound 2-trifluoromethyl benzoic acid after acid hydrolysis and oxidation reaction.

2-(Trifluoromethyl)benzoic acid Upstream-Materialien And Downstream Produkte

α,α,α-Trifluor-o-toluylsure Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

433-97-6, 2-(Trifluoromethyl)benzoic acid Verwandte Suche:

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