1-Ethynyl-4-(trifluoromethyl)benzene

HCID 4348295CAS 705-31-7

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Grundinformationen

Standard-SMILES: C#Cc1ccc(C(F)(F)F)cc1
InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N
Summenformel: C9H5F3
Durchschnittliche Molmasse: 170,13 g/mol
Monoisotopische Masse: 170,03433465

Namen und Bezeichner

Bevorzugter Name: 1-Ethynyl-4-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-4-(trifluoromethyl)benzene
Englischer Name: 4'-TRIFLUOROMETHYLPHENYL ACETYLENE
Summenformel: C9H5F3
Molmasse: 170.13

Namen und Synonyme

1-ethynyl-4-(trifluoromethyl)benzene705-31-7DTXSID20402209RefChem:230450DTXCID60353064628-941-84-(Trifluoromethyl)phenylacetylene4'-Trifluoromethylphenyl acetylene4-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD018619034-Ethynyl-|A,|A,|A-trifluorotoluene1-ethynyl-4-(trifluoromethyl)-benzene

Weitere Namen anzeigen

4-Ethynyltrifluoroluene4-ethynyl-trifluorotoluene-4-Ethynyl-α,α,α-trifluorotoluene4-(Trifluoromethyl)ethynylbenzene4-(Trifluoromethyl)phenylacetylene99%

4-Ethynylbenzotrifluoride4-trifluoromethylphenylacetylene4-Ethynyl-a,a,a-trifluorotolueneBENZENE, 1-ETHYNYL-4-(TRIFLUOROMETHYL)-[4-(Trifluoromethyl)phenyl]acetylene4-ethynyl-1-(trifluoromethyl)benzene4-TrifluoromethylphenylethyneSCHEMBL202305

Datenbank-Bezeichner

CAS: 705-31-7
PubChem CID: 4348295
DTXSID: DTXSID20402209
EC Number: 628-941-8
Nikkaji: J1.144.595K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-105 °C
Siedepunkt: 78 · 78-80 °C2 mm Hg(lit.)
Dichte: 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4650(lit.)
Flammpunkt: 69 °F · 69 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C(C(F)(F)F)C=C1
CAS Datenbank: 705 · 705-31-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29039990
risk_code: 11
hazard_code: F,Xi,F+
hazard_note: Irritant
safety_code: 16-26-36-45
hazard_class: 3
packing_group: Ⅱ
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize the following: 6,13-bis(4-trifluoromethylphenylethynyl)pentacene1,2-dialkynylimidazolestrans-[Co(cyclam)(p-CCC6H4CF3)2]OTf complex (where cyclam - 1,4,8,11-tetraazacyclotetradecane; 4-ethynyl-α,α,α-trifluorotoluene - p-CCC6H4CF3; OTf- trifluoromethane sulfonate)3-spiroazetidinimine-2-oxindoles