1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one

HCID 27673CAS 16078-30-1

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Grundinformationen

Standard-SMILES: CC(=O)N1CCc2ccccc21
InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
Summenformel: C10H11NO
Durchschnittliche Molmasse: 161,2 g/mol
Monoisotopische Masse: 161,08406397

Namen und Bezeichner

Bevorzugter Name: 1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
IUPAC: 1-(2,3-dihydroindol-1-yl)ethanone
Englischer Name: 1-Acetylindoline
Summenformel: C10H11NO
Molmasse: 161.2

Namen und Synonyme

1-Acetylindoline1-(2,3-dihydro-1H-indol-1-yl)ethan-1-oneRefChem:420356881-370-816078-30-11-(indolin-1-yl)ethanoneN-Acetylindoline1-(2,3-dihydroindol-1-yl)ethanoneMFCD000229081H-Indole, 1-acetyl-2,3-dihydro-acetylindolineEthanone, 1-(2,3-dihydro-1H-indol-1-yl)-

Weitere Namen anzeigen

1-(indolin-1-yl)ethan-1-one1-acetyl-indolinN-ACETYL INDOLINEAcetylindoline,N-1-ACETYLINDOLINE 98+%1-acetyl-2,3-dihydro-1h-indol

1-ACETYL-2,3-DIHYDROINDOLECHEMBL32749781-(2,3-dihydro-indol-1-yl)-ethanoneINDOLINE, 1-ACETYL-BRN 01293661H-Indole, 1-acetyl-2,3-dihydro- (9CI)1-acetyl-indoline1-Acetyl-2,3-dihydro-1H-indole

Datenbank-Bezeichner

CAS: 16078-30-1
PubChem CID: 27673
DTXSID: DTXSID10166984
ChEMBL: CHEMBL3274978
EC Number: 881-370-8
Nikkaji: J40.153F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 20,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 102 · 102-104 °C(lit.)
Siedepunkt: 125 · 125-130 °C(Press: 1 Torr)
Dichte: 1.144 · 1.144±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.13 · 1.13±0.20(Predicted)
InChI: 1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
SMILES: CC(=O)N1CCc2ccccc12
CAS Datenbank: 16078 · 16078-30-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
RTECS-Nr.: NM1892500
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for preparation of triazolothiadiazepine dioxide derivatives1• ;Reactant for preparation of halo-substituted aromatic amides2• ;Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3• ;Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4• ;Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5