α,α,α,4-Tetrafluortoluol

Benzene, 1-fluoro-4-(trifluoromethyl)-

HCID 67873CAS 402-44-8

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Grundinformationen

Standard-SMILES: Fc1ccc(C(F)(F)F)cc1
InChIKey: UNNNAIWPDLRVRN-UHFFFAOYSA-N
Summenformel: C7H4F4
Durchschnittliche Molmasse: 164,1 g/mol
Monoisotopische Masse: 164,02491301

Namen und Bezeichner

Bevorzugter Name: Benzene, 1-fluoro-4-(trifluoromethyl)-
IUPAC: 1-fluoro-4-(trifluoromethyl)benzene
Lokaler Name: α,α,α,4-Tetrafluortoluol
Englischer Name: 4-Fluorobenzotrifluoride
Summenformel: C7H4F4
Molmasse: 164.1

Namen und Synonyme

4-Fluorobenzotrifluoride402-44-81-Fluoro-4-(trifluoromethyl)benzenep-FluorobenzotrifluorideBenzene, 1-fluoro-4-(trifluoromethyl)-p-Fluorotrifluoromethylbenzenep-(Trifluoromethyl)fluorobenzeneNSC 88289EINECS 206-944-1alpha,alpha,alpha,p-TetrafluorotolueneToluene, p,alpha,alpha,alpha-tetrafluoro-DTXSID5059951

Weitere Namen anzeigen

p-Fluorotrif4-tetrafluorotoluene4-Fluorobenzotrifluo4-Fluorobezotrifluoride4-fluotobenzotrifluoride4-FLUOROBENZOTRILFUORIDE4-Flourobenzotrifluoride

RefChem:562488DTXCID4039732InChI=1/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4alpha,alpha,alpha,4-TetrafluorotolueneMFCD00000399C7H4F4NSC-882894-fluoro-1-(trifluoromethyl)benzene

Datenbank-Bezeichner

CAS: 402-44-8
PubChem CID: 67873
DTXSID: DTXSID5059951
UNII: 3924TS9FC3
EC Number: 206-944-1
Nikkaji: J213.653H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 121

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 42 · −42-−41.7 °C(lit.)
Siedepunkt: 102 · 102-105 °C(lit.)
Dichte: 1.293 g/mL · 1.293 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.401(lit.)
Flammpunkt: 51 °F · 51 °F
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Wichte: 1.293 · 1.2930
Farbe: Clear colorless
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1909390 · 1909390
InChI: 1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey: UNNNAIWPDLRVRN-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)C(F)(F)F
CAS Datenbank: 402 · 402-44-8(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-fluoro-4-(trifluoromethyl)-(402-44-8)
EPA chemische Informationen: 4 · 4-Fluorobenzotrifluoride (402-44-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29039990
risk_code: 11-36/37/38
hazard_code: F,Xi,F+
hazard_note: Flammable/Irritant
safety_code: 16-26-33-24/25-7/9
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-fluoro-4-(trifluoromethyl)-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Fluorobenzotrifluoride was used in the synthesis of 2,2-bis(trifluoromethylphenoxy)biphenyl via nucleophilic aromatic substitution reaction with 2,2-biphenol, (S)-fluoxetine, potent inhibitor of neuronal serotonin-uptake and 1-aryloxy-2-substituted aminomethyltetrahydronaphthalene derivatives.