Grundinformationen
- Standard-SMILES
N#Cc1ccc(C(F)(F)F)cc1- InChIKey
DRNJIKRLQJRKMM-UHFFFAOYSA-N- Summenformel
- C8H4F3N
- Durchschnittliche Molmasse
- 171,12 g/mol
- Monoisotopische Masse
- 171,02958362
Namen und Bezeichner
- Bevorzugter Name
- Benzonitrile, 4-(trifluoromethyl)-
- IUPAC
- 4-(trifluoromethyl)benzonitrile
- Lokaler Name
- α,α,α-Trifluor-4-toluonitril
- Englischer Name
- Trifluoro-p-tolunitrile
- Summenformel
- C8H4F3N
- Molmasse
- 171.12
Namen und Synonyme
4-(Trifluoromethyl)benzonitrile455-18-5Benzonitrile, 4-(trifluoromethyl)-4-Trifluoromethylbenzonitrilep-CyanobenzotrifluorideEINECS 207-239-1NSC 88340DTXSID50600154-Trifluoromethylbenzoic acid nitrile.alpha.,.alpha.,.alpha.-Trifluoro-p-toluonitrileRefChem:118520DTXCID9040423
Weitere Namen anzeigen
PTF-CNTrifluoro-p-tolunitr4-Cyanobenzotrifloride4-CYANOBENZOTRIFLUORIDEtrifluoro-p-tolunitrileTrifluoro-p-toluonitrile
alpha,alpha,alpha-Trifluoro-p-toluonitrileDRNJIKRLQJRKMM-UHFFFAOYSA-Nalpha,alpha,alpha-Trifluoro-p-tolunitrilep-(Trifluoromethyl)benzonitrilep-TRIFLUOROMETHYLBENZONITRILEBenzonitrile, p-(trifluoromethyl)-MFCD00001826XZK6HN6CLT
Datenbank-Bezeichner
- CAS
455-18-5- PubChem CID
- 67995
- DTXSID
DTXSID5060015- UNII
- XZK6HN6CLT
- EC Number
- 207-239-1
- Nikkaji
- J196.160H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 192
Physikochemische Eigenschaften
- Schmelzpunkt
- 39 · 39-41 °C(lit.)
- Siedepunkt
- 80 · 80-81 °C20 mm Hg(lit.)
- Dichte
- 1.278 g/mL · 1.278 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.4583(lit.)
- Flammpunkt
- 161 °F · 161 °F
- storage temp.
- Sealed in dry,Room Temperature
- Wasserlöslichkeit
- Insoluble in water
- Löslichkeit
- soluble in Chloroform, Methanol
- Aggregatzustand
- powder to lump to clear liquid
- Wichte
- 1.278 · 1.278
- Farbe
- White or Colorless to Light yellow
- BRN
- 2046478 · 2046478
- InChI
- 1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
- InChIKey
- DRNJIKRLQJRKMM-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc(cc1)C#N
- CAS Datenbank
- 455 · 455-18-5(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Trifluoromethylbenzoic acid nitrile(455-18-5)
- EPA chemische Informationen
- 4 · Benzonitrile, 4-(trifluoromethyl)- (455-18-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H228 (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.
Gefahrenhinweise
Regulatory Information
Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181
Benzonitrile, 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%)
Regulatorische Informationen
Regulatory Information
Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181
Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29269095
- risk_code
- 20/21/22-11
- hazard_code
- Xn,F
- hazard_note
- Lachrymatory
- safety_code
- 36/37-45-36
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzonitrile, 4-(trifluoromethyl)-: INACTIVE
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