α,α,α,3-Tetrafluortoluol

alpha,alpha,alpha,3-Tetrafluorotoluene

HCID 67867CAS 401-80-9

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Grundinformationen

Standard-SMILES: Fc1cccc(C(F)(F)F)c1
InChIKey: GBOWGKOVMBDPJF-UHFFFAOYSA-N
Summenformel: C7H4F4
Durchschnittliche Molmasse: 164,1 g/mol
Monoisotopische Masse: 164,02491301

Namen und Bezeichner

Bevorzugter Name: alpha,alpha,alpha,3-Tetrafluorotoluene
IUPAC: 1-fluoro-3-(trifluoromethyl)benzene
Lokaler Name: α,α,α,3-Tetrafluortoluol
Englischer Name: 3-Fluorobenzotrifluoride
Summenformel: C7H4F4
Molmasse: 164.1

Namen und Synonyme

3-Fluorobenzotrifluoride401-80-9alpha,alpha,alpha,3-TetrafluorotolueneTrifluoromethyl-3-fluorobenzene3-Fluoro(trifluoromethyl)benzeneEINECS 206-933-11-Fluoro-3-(trifluoro-methyl)benzeneDTXSID20193140NSC 10315m,alpha,alpha,alpha-Tetrafluorotoluene.alpha.,.alpha.,.alpha.,3-Tetrafluorotoluenem,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene

Weitere Namen anzeigen

1-FLUORO-3-(TRIFLUOROMETHYL)BENZENECL0523-Fluorobenzotrifluo3-tetrafluorotoluene3-Fluorobezotrifluoride-Fluorobenzotrifluoridem-fluorotrifluorotoluene3-Flourobenzo triflurideM-FLUOROBENZOTRIFLUORIDE

Toluene, .alpha.,.alpha.,.alpha.-m-tetrafluoro-Toluene, m,.alpha.,.alpha.,.alpha.-tetrafluoro-RefChem:111007DTXCID30115631Toluene, alpha,alpha,alpha-m-tetrafluoro-Toluene, m,alpha,alpha,alpha-tetrafluoro-206-933-1GBOWGKOVMBDPJF-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 401-80-9
PubChem CID: 67867
DTXSID: DTXSID20193140
UNII: TF2C9NB7GG
EC Number: 206-933-1
Nikkaji: J95.633C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 129

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: -81.5 °C · -81.5°C
Siedepunkt: 101 · 101-102 °C(lit.)
Dichte: 1.302 g/mL · 1.302 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4(lit.)
Flammpunkt: 45 °F · 45 °F
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform
Aggregatzustand: Oil
Farbe: Clear Colourless
Wichte: 1.302 · 1.302
BRN: 2045664 · 2045664
InChI: InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey: GBOWGKOVMBDPJF-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(C(F)(F)F)=C1
CAS Datenbank: 401 · 401-80-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Fluoro-3-(trifluoro-methyl)benzene(401-80-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (96.2%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24957

Hazard Classes and CategoriesFlam. Liq. 2 (96.2%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

Verwenden3-Fluorobenzotrifluoride is a fluorniated toluene used in photochemical reactions with aliphatic amines as well as in photocycloaddition reactions.