5-(trifluoromethyl)-1H-indole

HCID 2763075

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Grundinformationen

CAS: 100846-24-0
Standard-SMILES: FC(F)(F)c1ccc2[nH]ccc2c1
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
Summenformel: C9H6F3N
Durchschnittliche Molmasse: 185,15 g/mol
Monoisotopische Masse: 185,04523368

Namen und Bezeichner

Bevorzugter Name: 5-(trifluoromethyl)-1H-indole
IUPAC: 5-(trifluoromethyl)-1H-indole
Englischer Name: 5-(Trifluoromethyl)indole
Summenformel: C9H6F3N
Molmasse: 185.15

Namen und Synonyme

5-(trifluoromethyl)-1H-indoleRefChem:531745634-474-05-(TRIFLUOROMETHYL)INDOLE100846-24-05-Trifluoromethylindole1H-Indole, 5-(trifluoromethyl)-MFCD03095341SCHEMBL4389975-(Trifluoromethyl)indole, 97%DTXSID30376720CS-W008231

Weitere Namen anzeigen

5-(Trifluoromethyl)indole 97%5-TRIFLUOROMETHYL INDOLE ,98%1H-Indole,5-(trifluoroMethyl)-1H-INDOLE, 5-(TRIFLU OROMETHYL)- (9CI)Ethane,1-(2-bromoethoxy)-2-(5-methoxyethoxy)-

FS-3578SB152325-trifluoromethyl indoleJ-000232Z4451723645-Trifluoromethyl-1H-indole5-TrifluoromethylFT-0601320

Datenbank-Bezeichner

CAS: 100846-24-0
PubChem CID: 2763075
DTXSID: DTXSID30376720
EC Number: 634-474-0
Nikkaji: J1.198.319G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-70 °C
Siedepunkt: 256.7 · 256.7±35.0 °C(Predicted)
Dichte: 1.367 · 1.367±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 15.94 · 15.94±0.30(Predicted)
Aggregatzustand: powder
Farbe: Yellow
InChI: 1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc2[nH]ccc2c1
CAS Datenbank: 100846 · 100846-24-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H300 (88.9%): Fatal if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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

Hazard Classes and CategoriesAcute Tox. 2 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933998090
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-36/37-45
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIn 3-Naphthylindole construction by rhodium (II)-catalyzed regioselective direct arylation of indoles with 1-diazonaphthalen-2-(1H)-ones treatment of 5-(trifluoromethyl)indole(1k) or 6-(trifluoromethyl)indole (1l) with 2a afforded the desired products 3k (86%)and 3l (86%).