4-methoxy-2,3-dihydro-1H-inden-1-one

HCID 4547491CAS 13336-31-7

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Grundinformationen

Standard-SMILES: COc1cccc2c1CCC2=O
InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N
Summenformel: C10H10O2
Durchschnittliche Molmasse: 162,18 g/mol
Monoisotopische Masse: 162,06807956

Namen und Bezeichner

Bevorzugter Name: 4-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC: 4-methoxy-2,3-dihydroinden-1-one
Englischer Name: 4-Methoxy-1-indanone
Summenformel: C10H10O2
Molmasse: 162.19

Namen und Synonyme

4-Methoxy-2,3-dihydro-1H-inden-1-oneRefChem:524506853-691-34-Methoxy-1-indanone13336-31-74-Methoxyindan-1-one4-methoxy-2,3-dihydroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-methoxy-4-Methoxy-indan-1-oneMFCD000778164-methyoxy-indanone4-METHOXY-INDANONE

Weitere Namen anzeigen

4-Methoxyindanone4-Meoxy-1-indanone4-METHOXY-1-INDANONE 99%2,3-Dihydro-4-methoxy-1H-inden-1-one

SCHEMBL165220DTXSID00404125FS-3435Z3346863322,3-Dihydro-4-methoxyinden-1-one4-Methoxy-1-indanone, 99%CHEMBL4572298SCHEMBL29506042

Datenbank-Bezeichner

CAS: 13336-31-7
PubChem CID: 4547491
DTXSID: DTXSID00404125
ChEMBL: CHEMBL4572298
EC Number: 853-691-3
Nikkaji: J523.065I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-107 °C (dec.) (lit.)
Siedepunkt: 115 · 115-120 °C/0.5 mmHg (lit.)
Dichte: 1.0281 · 1.0281 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
InChI: InChI=1S/C10H10O2/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4H,5-6H2,1H3
InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(OC)=CC=C2)CC1
CAS Datenbank: 13336 · 13336-31-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2914500090

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methoxy-1-indanone is suitable for use in the comparative study of the effect of different substituents on various benzo-fused ketones on the reaction kinetics by studying the biocatalysed oxidation reaction.It may be used in the following studies:Synthesis of isomeric mixture of oximes.As a starting material in the synthesis of benzo-fused indolizidine and 4-methoxy-1-indanyl compound.Synthesis of 4-methoxy-5-nitro-1-indanone by nitration reaction.As one of the reactant in the synthesis of E-2-chloro-8-methyl-3-[(4′-methoxy-1′-indanoyl)-2′-methyliden]-quinoline (IQ), a quinoline derivative.