α,α,α-Trifluor-4-iodtoluol

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

HCID 67993CAS 455-13-0

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Grundinformationen

Standard-SMILES: FC(F)(F)c1ccc(I)cc1
InChIKey: SKGRFPGOGCHDPC-UHFFFAOYSA-N
Summenformel: C7H4F3I
Durchschnittliche Molmasse: 272,01 g/mol
Monoisotopische Masse: 271,93098279

Namen und Bezeichner

Bevorzugter Name: Benzene, 1-iodo-4-(trifluoromethyl)-
IUPAC: 1-iodo-4-(trifluoromethyl)benzene
Lokaler Name: α,α,α-Trifluor-4-iodtoluol
Englischer Name: 4-Iodobenzotrifluoride
Summenformel: C7H4F3I
Molmasse: 272.01

Namen und Synonyme

4-Iodobenzotrifluoride1-Iodo-4-(trifluoromethyl)benzenep-IodobenzotrifluorideBenzene, 1-iodo-4-(trifluoromethyl)-EINECS 207-234-4SKGRFPGOGCHDPC-UHFFFAOYSA-RefChem:562495InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H455-13-04-(Trifluoromethyl)iodobenzeneMFCD00039398alpha,alpha,alpha-Trifluoro-4-iodotoluene

Weitere Namen anzeigen

4-IodobenzotrifLBUTTPARK 45\01-804-IodobenztrifluorideIodine benzotrifluorideTrifluorotoluene iodineP-IODO TRIFLUORO TOLUENE

,,-trifluoro-4-iodotoluene4-trifluoromethyl-1-iodobenzene4-(Trifluoromethyl)phenyl iodide4-Iodo-1-(trifluoromethyl)benzene4-iodobenzo trifluoridep-trifluoromethyliodobenzene4-TrifluoromethyliodobenzeneSCHEMBL1616

Datenbank-Bezeichner

CAS: 455-13-0
PubChem CID: 67993
DTXSID: DTXSID0060012
UNII: QM9YCH292P
EC Number: 207-234-4
Nikkaji: J196.159D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 124

Physikochemische Eigenschaften

Schmelzpunkt: -8.33 °C · -8.33 °C (lit.)
Siedepunkt: 185 · 185-186 °C/745 mmHg (lit.)
Dichte: 1.851 g/mL · 1.851 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.516(lit.)
Flammpunkt: 156 °F · 156 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Farbe: Clear pale yellow to yellow or red
Wichte: 1.851 · 1.851
Wasserlöslichkeit: Insoluble in water.
BRN: 1944013 · 1944013
InChI: 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
InChIKey: UDHAWRUAECEBHC-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(I)cc1
CAS Datenbank: 455 · 455-13-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0)
EPA chemische Informationen: 4 · 4-Iodobenzotrifluoride (455-13-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 1760
hs_code: 29039990
risk_code: 36/37/38
hazard_code: Xi,T
hazard_note: Toxic/Irritant
safety_code: 26-36-37/39
hazard_class: 8
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-iodo-4-(trifluoromethyl)-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.

Darstellung

synthetischeSynthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.