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HCID 67995Erstellt: 26. Oktober 2026

α,α,α-Trifluor-4-toluonitril

4-(TRIFLUOROMETHYL)BENZONITRILE · P-TRIFLUOROMETHYLBENZONITRILE · Benzonitrile, 4-(trifluoromethyl)- · PTF-CN · Trifluoro-p-tolunitr · 4-Cyanobenzotrifloride · p-Cyanobenzotrifluoride · 4-CYANOBENZOTRIFLUORIDE

https://huagongshe.com/de/chemical/67995

Molekülstruktur von α,α,α-Trifluor-4-toluonitril

Identifikatoren & physikalische Daten

CAS No.455-18-5
SummenformelC8H4F3N
Durchschnittliche Molmasse171,12 g/mol
Monoisotopische Masse171,02958362 g/mol
SMILESN#Cc1ccc(C(F)(F)F)cc1
InChIKeyDRNJIKRLQJRKMM-UHFFFAOYSA-N
PubChem CID67995
EC No.207-239-1
DTXSIDDTXSID5060015
Lokaler Nameα,α,α-Trifluor-4-toluonitril

Chemische & physikalische Eigenschaften

XLogP2,9
Polarare Oberfläche (TPSA)23,8
H-Brücken-Donoren0
H-Brücken-Akzeptoren4
Frei drehbare Bindungen0
Schwere Atome12
Formalladung0
Komplexität192
Schmelzpunkt39-41 °C(lit.)
Siedepunkt80-81 °C20 mm Hg(lit.)
Dichte1.278 g/mL at 25 °C(lit.)
Brechungsindexn20/D 1.4583(lit.)
Flammpunkt161 °F
LagerbedingungenSealed in dry,Room Temperature
LöslichkeitInsoluble in watersoluble in Chloroform, Methanol
Aggregatzustandpowder to lump to clear liquid
Wichte1.278
FarbeWhite or Colorless to Light yellow
BRN2046478
InChI1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChIKeyDRNJIKRLQJRKMM-UHFFFAOYSA-N
SMILESFC(F)(F)c1ccc(cc1)C#N
CAS Datenbank455-18-5(CAS DataBase Reference)
NIST chemische Informationen4-Trifluoromethylbenzoic acid nitrile(455-18-5)
EPA chemische InformationenBenzonitrile, 4-(trifluoromethyl)- (455-18-5)

Sicherheit & Vorschriften

GHS-EinstufungDangerH228 (44.3%): Flammable solid [Danger Flammable solids]H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (54.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (10.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (52.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 88 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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.
Regulatorische InformationenStatus: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 1 (44.3%)Acute Tox. 4 (96.6%)Acute Tox. 4 (54.5%)Skin Irrit. 2 (10.2%)Eye Irrit. 2A (10.2%)Acute Tox. 4 (52.3%)
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 1325 4.1/PG 2
Zollcode29269095
R-Sätze (R)20/21/22-11
GefahrensymboleXn,F
hazard_noteLachrymatory
Sicherheitshinweise (S)36/37-45-36
Gefahrenklasse6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
VerpackungsgruppeIII
Lagerklasse4.1B - Flammable solid hazardous materials