3'-(Trifluormethyl)acetophenon

3'-(Trifluoromethyl)acetophenone

HCID 67682CAS 349-76-8

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Grundinformationen

Standard-SMILES: CC(=O)c1cccc(C(F)(F)F)c1
InChIKey: ABXGMGUHGLQMAW-UHFFFAOYSA-N
Summenformel: C9H7F3O
Durchschnittliche Molmasse: 188,15 g/mol
Monoisotopische Masse: 188,0448995

Namen und Bezeichner

Bevorzugter Name: 3'-(Trifluoromethyl)acetophenone
IUPAC: 1-[3-(trifluoromethyl)phenyl]ethanone
Lokaler Name: 3'-(Trifluormethyl)acetophenon
Englischer Name: 3'-(Trifluoromethyl)acetophenone
Summenformel: C9H7F3O
Molmasse: 188.15

Namen und Synonyme

349-76-83'-(Trifluoromethyl)acetophenone1-[3-(Trifluoromethyl)phenyl]ethanone1-(3-(trifluoromethyl)phenyl)ethanoneEthanone, 1-[3-(trifluoromethyl)phenyl]-3-Trifluoromethylacetophenonem-(trifluoromethyl)acetophenonem-Trifluoromethylacetophenone3'-trifluoromethylacetophenoneEthanone, 1-(3-(trifluoromethyl)phenyl)-UNII-EQ30608V1HEQ30608V1H

Weitere Namen anzeigen

3-(TRIFLUOROMETHYL)ACETOPHENONE1-(3-TRIFLUOROMETHYL-PHENYL)-ETHANONE3-ACETYLBENZOFLUORIDE3-Trifluoroacetophenone3-ACETYLBENZOTRIFLUORIDE3-trifluoromethylhypnone3-Trifludromethylacetophen3-trifluoromethylphenacetone3'-(Trifluoromethyl)acetophe3-Trifluorometylacetophenone

EINECS 206-490-4NSC-59177NSC-818883-Trifludromethylacetophenone3-TRIFLUOROMETHYL-1-ACETYLBENZENEACETOPHENONE, 3'-(TRIFLUOROMETHYL)-3-CF3-C6H4-COCH3DTXSID3059844

Datenbank-Bezeichner

CAS: 349-76-8
PubChem CID: 67682
DTXSID: DTXSID3059844
UNII: EQ30608V1H
EC Number: 206-490-4
Nikkaji: J193.811H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 198

Experimentelle und physikochemische Eigenschaften

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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Siedepunkt: 198 · 198-200 °C(lit.)
Dichte: 1.235 g/mL · 1.235 g/mL at 25 °C(lit.)
Dampfdruck: 35 Pa · 35Pa at 25℃
Brechungsindex: 20 · n20/D 1.4611(lit.)
Flammpunkt: 183 °F · 183 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Red to Green
Wichte: 1.235 · 1.235
Wasserlöslichkeit: 620 mg/L · 620mg/L at 25℃
BRN: 640151 · 640151
InChI: 1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
InChIKey: ABXGMGUHGLQMAW-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(c1)C(F)(F)F
LogP: 2.55 at · 2.55 at 25℃
CAS Datenbank: 349 · 349-76-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-CF3-C6H4-COCH3(349-76-8)
EPA chemische Informationen: 1 · Ethanone, 1-[3-(trifluoromethyl)phenyl]- (349-76-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (55.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 27-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11747

Hazard Classes and CategoriesSkin Irrit. 2 (55.2%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29147090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthanone, 1-[3-(trifluoromethyl)phenyl]-: ACTIVE

Anwendungen

Verwenden3''-(Trifluoromethyl)acetophenone is a reagent used in the stabilization of endosomal-toll-like receptor TRL8 creating a sort of inhibitory activity.