1,5,6,7-Tetrahydro-4H-indol-4-one

HCID 280229CAS 13754-86-4

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Grundinformationen

Standard-SMILES: O=C1CCCc2[nH]ccc21
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
Summenformel: C8H9NO
Durchschnittliche Molmasse: 135,16 g/mol
Monoisotopische Masse: 135,06841391

Namen und Bezeichner

Bevorzugter Name: 1,5,6,7-Tetrahydro-4H-indol-4-one
IUPAC: 1,5,6,7-tetrahydroindol-4-one
Englischer Name: 1,5,6,7-Tetrahydro-4H-indol-4-one
Summenformel: C8H9NO
Molmasse: 135.16

Namen und Synonyme

13754-86-41,5,6,7-Tetrahydro-4H-indol-4-oneDTXSID40299633RefChem:417073DTXCID40250769604-023-26,7-dihydro-1H-indol-4(5H)-one1,5,6,7-tetrahydroindol-4-one4H-Indol-4-one, 1,5,6,7-tetrahydro-4,5,6,7-TETRAHYDRO-1H-INDOL-4-ONEMFCD000754384-Oxo-4,5,6,7-tetrahydroindole

Weitere Namen anzeigen

4,5,6,7-Tetrahydro-4-oxoindoleNSC 131681Tetrahydroindolone4-0xo-4,5,6,7-tetr1,5,6,7-Tetrahydro-4H<6,7-Dihydroindol-4(5H)-one4,5,6,7-Tetrahydro-4-indolone4-0xo-4,5,6,7-tetrahydroindole4-Oxo-1,5,6,7-tetrahydroindole

NSC-1316811,5,6,7-Tetrahydro-4-indoloneNSC131681pyrrolo[b]cyclohexanone1,5,6,7-TETRAHYDRO-INDOL-4-ONE5KUF22WH2HSCHEMBL627902SCHEMBL689700

Datenbank-Bezeichner

CAS: 13754-86-4
PubChem CID: 280229
DTXSID: DTXSID40299633
UNII: 5KUF22WH2H
EC Number: 604-023-2
Nikkaji: J26.060F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-190 °C (lit.)
Siedepunkt: 311 ℃ · 311℃
Dichte: 1.216 · 1.216
Flammpunkt: 150 ℃ · 150℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: powder to crystal
pka: 15.91 · 15.91±0.20(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: N1C2=C(C(=O)CCC2)C=C1
CAS Datenbank: 13754 · 13754-86-4(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 41 reports by companies from 4 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: 2914390090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1,5,6,7-Tetrahydro-4H-indol-4-one, is a versatile building block used for the synthesis of more complex pharmaceutical compounds. It can be used for the preparation of Psammopemmin A.