α,α,α-Trifluor-2-toluonitril

2-benzonitrile · LABOTEST-BB LT00848064 · o-Cyanobenzotrifluoride · 2-CYANOBENZOTRIFLUORIDE · o-trifluoromethylbenzene · α,α,α-trifluoro-o-tolunitrile · a,a,a-Trifluoro-o-tolunitrile · O-TRIFLUOROMETHYLBENZONITRILE

https://huagongshe.com/de/chemical/67972

Molekülstruktur von α,α,α-Trifluor-2-toluonitril

Identifikatoren & physikalische Daten

CAS No.	447-60-9
Summenformel	C8H4F3N
Durchschnittliche Molmasse	171,12 g/mol
Monoisotopische Masse	171,02958362 g/mol
SMILES	N#Cc1ccccc1C(F)(F)F
InChIKey	SOZGHDCEWOLLHV-UHFFFAOYSA-N
PubChem CID	67972
EC No.	207-184-3
DTXSID	DTXSID3022031
Lokaler Name	α,α,α-Trifluor-2-toluonitril

Chemische & physikalische Eigenschaften

XLogP	2,7
Polarare Oberfläche (TPSA)	23,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	200
Schmelzpunkt	7.5 °C(lit.)
Siedepunkt	88-90 °C (15 mmHg)
Dichte	1.294 g/mL at 25 °C(lit.)
Brechungsindex	n20/D 1.4632(lit.)
Flammpunkt	194 °F
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	clear liquid
Farbe	White to Yellow to Green
Wichte	1.294
BRN	2048152
InChI	1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
InChIKey	PXNJGLAVKOXITN-UHFFFAOYSA-N
SMILES	FC(F)(F)c1ccccc1C#N
CAS Datenbank	447-60-9(CAS DataBase Reference)
NIST chemische Informationen	Alpha,alpha,alpha-trifluoro-o-tolunitrile(447-60-9)
EPA chemische Informationen	Benzonitrile, 2-(trifluoromethyl)- (447-60-9)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]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, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 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.
Hazard Classes and Categories	Acute Tox. 4 (93.8%)Acute Tox. 4 (12.5%)Skin Irrit. 2 (16.7%)Eye Irrit. 2A (16.7%)
Wassergefährdungsklasse (WGK)	2
UN-Transportnummer	UN 3276 6.1/PG 3
Zollcode	29269090
R-Sätze (R)	22-52/53-20/21/22
Gefahrensymbole	Xn
hazard_note	Lachrymatory
Sicherheitshinweise (S)	61-36-24/25
Gefahrenklasse	6.1Acute Tox. 4 Oral
Verpackungsgruppe	III
Lagerklasse	6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects

Anwendungen & Verwendung

Verwenden

2-(Trifluoromethyl)benzonitrile was used in the synthesis of symmetrical N,N′-alkylidine bisamides.