2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid

HCID 215891

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Grundinformationen

CAS: 36701-89-0
Standard-SMILES: O=C(O)c1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: OBRGOFGSXWAVNZ-UHFFFAOYSA-N
Summenformel: C13H8F3NO3
Durchschnittliche Molmasse: 283,2 g/mol
Monoisotopische Masse: 283,04562778

Namen und Bezeichner

Bevorzugter Name: 2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid
IUPAC: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
Englischer Name: 2-[3-(Trifluoromethyl)phenoxy]nicotinic acid
Summenformel: C13H8F3NO3
Molmasse: 283.2

Namen und Synonyme

36701-89-02-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-(3-(trifluoromethyl)phenoxy)-2-[3-(Trifluoromethyl)phenoxy]-3-pyridinecarboxylic acidRefChem:1061047609-284-62-[3-(trifluoromethyl)phenoxy]nicotinic acid2-(3-(Trifluoromethyl)phenoxy)nicotinic acid2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acidMFCD019387842-(3-trifluoromethylphenoxy)nicotinic acidDiflufenican metabolite AE B107137

Weitere Namen anzeigen

2-[3-(trifluoromethyl)phenoxy]acid2-[3-(Trifluoromethyl)phenoxy]nicotinicaci2-[3-(trifluoroMethyl)phenoxy]nicotiric acid2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxylate2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxylicaci2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxylicacid3-Pyridinecarboxylic acid, 2-[3-(trifluoromethyl)phenoxy]-Diflufenican metabolite AE B107137 100 μg/mL in Acetonitrile

2-(3-trifluoromethylphenoxy) nicotinic acidAcide 2-(3'-trifluoromethyl) phenoxy nicotinique [French]diflufenican TP22-(3-Trifluoromethyl-phenoxy)-nicotinic acidAcide 2-(3'-trifluoromethyl) phenoxy nicotiniqueSCHEMBL2333429SCHEMBL29991644SCHEMBL30166677

Datenbank-Bezeichner

CAS: 36701-89-0
PubChem CID: 215891
DTXSID: DTXSID60957940
EC Number: 609-284-6
Nikkaji: J661.243A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 59,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 348

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt: 156 · 156-159°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: 1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
InChIKey: OBRGOFGSXWAVNZ-UHFFFAOYSA-N
SMILES: OC(=O)c1cccnc1Oc2cccc(c2)C(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933399990
risk_code: 43
hazard_code: Xi
safety_code: 36/37
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

Verwenden2-[3-(Trifluoromethyl)phenoxy]nicotinic Acid (cas# 36701-89-0) is a useful reagent for the preparation of difluoroalkylarenes via photocatalytic alkylation of trifluoromethylarenes with alkenes.