6-Fluoroindole

HCID 351278CAS 399-51-9

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Grundinformationen

Standard-SMILES: Fc1ccc2cc[nH]c2c1
InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
Summenformel: C8H6FN
Durchschnittliche Molmasse: 135,14 g/mol
Monoisotopische Masse: 135,04842741

Namen und Bezeichner

Bevorzugter Name: 6-Fluoroindole
IUPAC: 6-fluoro-1H-indole
Englischer Name: 6-Fluoroindole
Summenformel: C8H6FN
Molmasse: 135.14

Namen und Synonyme

6-FluoroindoleDTXSID10325857RefChem:543248DTXCID30276973700-113-16-fluoro-1H-indole399-51-91H-indole, 6-fluoro-MFCD000569336-fluoro indole6-fluoroindolNSC520436

Weitere Namen anzeigen

6-FLuoroindoL6-Fluro-1H-indoleBUTTPARK 24\07-346-Fluoroindole98%6-Fluoroindole>6-Fluoroindole 98%

CHEMBL107324CS-W002271NSC-520436F0352EN300-393936-fluoro-indoleAM971NSC 520436

Datenbank-Bezeichner

CAS: 399-51-9
PubChem CID: 351278
DTXSID: DTXSID10325857
ChEMBL: CHEMBL107324
EC Number: 700-113-1
Nikkaji: J909.706F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-76 °C (lit.)
Siedepunkt: 230 °C · 230°C (rough estimate)
Dichte: 1.1203 · 1.1203 (estimate)
Flammpunkt: 110 ° · >110°
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 16.4 · 16.40±0.30(Predicted)
Farbe: Beige-brown
Wasserlöslichkeit: Insoluble
BRN: 112192 · 112192
InChI: InChI=1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(F)=C2)C=C1
CAS Datenbank: 399 · 399-51-9(CAS DataBase Reference)

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Fluoroindole acts as a reagent in the synthesis of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, which acts as a potential anticancer immunomodulator. It is also employed as an antifungal and antibacterial agent. Further, it serves as a potent selective serotonin reuptake inhibitor. In addition to this, it is used as a inhibitor of HIV-1 attachment.