2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide

HCID 3823803

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Grundinformationen

CAS: 24522-30-3
Standard-SMILES: N#CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: JBNCFFDGYDZEEN-UHFFFAOYSA-N
Summenformel: C10H7F3N2O
Durchschnittliche Molmasse: 228,17 g/mol
Monoisotopische Masse: 228,0510475

Namen und Bezeichner

Bevorzugter Name: 2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide
IUPAC: 2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide
Englischer Name: 2-cyano-N-[4-(trifluoromethyl)phenyl]acetamide
Summenformel: C10H7F3N2O
Molmasse: 228.17

Namen und Synonyme

24522-30-32-cyano-N-[4-(trifluoromethyl)phenyl]acetamide2-Cyano-N-(4-(trifluoromethyl)phenyl)acetamideAcetamide, 2-cyano-N-[4-(trifluoromethyl)phenyl]-UNII-T4N584WTC2Leflunomide impurity H [EP]T4N584WTC2Acetamide, 2-cyano-N-(4-(trifluoromethyl)phenyl)-DTXSID50179275p-Acetotoluidide, 2-cyano-alpha,alpha,alpha-trifluoro-LEFLUNOMIDE IMPURITY H [EP IMPURITY]TERIFLUNOMIDE METABOLITE (A813226)

Weitere Namen anzeigen

2-Cyano-NN-[4-(trifluoromethyl)phenyl]acetamideLeflunomide EP Impurity H (Teriflunomide EP Impurity B)

A813226P-ACETOTOLUIDIDE, 2-CYANO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-LEFLUNOMIDE IMPURITY H (EP IMPURITY)Leflunomide impurity, 2-cyano-acetic acid-(4'-trifluoromethyl)-anilide-(USP)Leflunomide impurity, 2-cyano-acetic acid-(4'-trifluoromethyl)-anilide-[USP]LEFLUNOMIDE IMPURITY, 2-CYANO-ACETIC ACID-(4'-TRIFLUOROMETHYL)-ANILIDE-(USP IMPURITY)LEFLUNOMIDE IMPURITY, 2-CYANO-ACETIC ACID-(4'-TRIFLUOROMETHYL)-ANILIDE-[USP IMPURITY]Leflunomide Impurity H

Datenbank-Bezeichner

CAS: 24522-30-3
PubChem CID: 3823803
DTXSID: DTXSID50179275
UNII: T4N584WTC2
EC Number: 642-278-1
Nikkaji: J2.887.041H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 52,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 297

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-147℃
Siedepunkt: 386.3 · 386.3±42.0 °C(Predicted)
Dichte: 1.375 · 1.375±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.63 · 4.63±0.10(Predicted)
Farbe: White to Off-White
Stabilität: Hygroscopic

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22584

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2924297099

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide (Leflunomide EP Impurity H) is used to prepare aminothiophene carboxylates and carboxamides as adenosine A1 receptor allosteric enhancers. It is also used to synthesize (1,2,3-triazol-4-yl)benzenamines as inhibitors against VEGF receptors 1 and 2.