4-Fluoroindole

HCID 2774502CAS 387-43-9

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Grundinformationen

Standard-SMILES: Fc1cccc2[nH]ccc12
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
Summenformel: C8H6FN
Durchschnittliche Molmasse: 135,14 g/mol
Monoisotopische Masse: 135,04842741

Namen und Bezeichner

Bevorzugter Name: 4-Fluoroindole
IUPAC: 4-fluoro-1H-indole
Englischer Name: 4-Fluoroindole
Summenformel: C8H6FN
Molmasse: 135.14

Namen und Synonyme

4-Fluoroindole387-43-9DTXSID00379061RefChem:523430DTXCID70330088625-248-24-Fluoro-1H-indoleMFCD00055992CHEMBL61208381H-Indole, 4-fluoro-4-fluoro-indoleindole, 4-fluoro-

Weitere Namen anzeigen

4-FLUORO-2-METHYLINDOLESKL2784-Fluoroindole>4-Fluoroindole98%4-Fluoroindole,96%4 - fluorine indole4-Fluoroindole ,97%4-FLUOROINDOLE(4FI)

4-Fluoroindole, 97%BIDD:GT0103SCHEMBL442418SCHEMBL680718SCHEMBL846958orb3029954SCHEMBL1564443SCHEMBL1966793

Datenbank-Bezeichner

CAS: 387-43-9
PubChem CID: 2774502
DTXSID: DTXSID00379061
ChEMBL: CHEMBL6120838
EC Number: 625-248-2
Nikkaji: J1.328.763E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
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: 30 · 30-32 °C(lit.)
Siedepunkt: 90 °C0.4 · 90 °C0.4 mm Hg(lit.)
Dichte: 1.1203 · 1.1203 (estimate)
Flammpunkt: 110 ° · >110°
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
pka: 16.4 · 16.40±0.30(Predicted)
Farbe: Yellow to tan
InChI: InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
SMILES: N1C2=C(C(F)=CC=C2)C=C1
CAS Datenbank: 387 · 387-43-9(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 45 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

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators 1 Reactant for preparation of antifungal agents 2 Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes 3 Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors 4 Reactant for preparation of Inhibitors of HIV-1 attachment 5 Reactant for preparation of monoamine reuptake inhibitors 6 Reactant for preparation of histone deacetylase (HDAC) inhibitors 7 Reactant for preparation of inhibitors of proliferation of human breast cancer cells.