1-Indanone, 6-bromo-

HCID 139778CAS 14548-39-1

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Grundinformationen

Standard-SMILES: O=C1CCc2ccc(Br)cc21
InChIKey: SEQHEDQNODAFIU-UHFFFAOYSA-N
Summenformel: C9H7BrO
Durchschnittliche Molmasse: 211,05 g/mol
Monoisotopische Masse: 209,96802694

Namen und Bezeichner

Bevorzugter Name: 1-Indanone, 6-bromo-
IUPAC: 6-bromo-2,3-dihydroinden-1-one
Englischer Name: 6-Bromoindanone
Summenformel: C9H7BrO
Molmasse: 211.06

Namen und Synonyme

14548-39-16-bromo-2,3-dihydro-1H-inden-1-one1-Indanone, 6-bromo-DTXSID50163053RefChem:433223DTXCID9085544688-934-06-Bromo-1-indanone6-Bromoindanone6-bromo-2,3-dihydroinden-1-one6-bromoindan-1-one6-Bromo-indan-1-one

Weitere Namen anzeigen

6-BROMO INDANONE6-broindone6-BroMoindaonoe6-bromofluorenone6-Bromo-1-indanone>

MFCD021792861H-Inden-1-one, 6-bromo-2,3-dihydro-B3711EN300-839756-Bromo-2,3-dihydroinden-1-one;6-Bromo-1-indanoneF2189-00556-bromo-indanone6-Bromo-2,3-dihydro-1H-inden-1-one; 6-Bromo-2,3-dihydro-1H-inden-1-one;

Datenbank-Bezeichner

CAS: 14548-39-1
PubChem CID: 139778
DTXSID: DTXSID50163053
EC Number: 688-934-0
Nikkaji: J618.939C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 178

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-115 °C(lit.)
Siedepunkt: 291.6 · 291.6±29.0 °C(Predicted)
Dichte: 1.608 · 1.608±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Powder or Needles
Farbe: White to yellow
InChI: InChI=1S/C9H7BrO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
InChIKey: SEQHEDQNODAFIU-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC(Br)=C2)CC1
CAS Datenbank: 14548 · 14548-39-1(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Indanone, 6-bromo-,(14548-39-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (37.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
safety_code: 24/25
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden6-Bromo-1-indanone is used as an organic chemical synthesis intermediate.

Darstellung · 1 Eintrag

synthetischeSynthesis of 6-Bromoindanone: Trifluoromethanesulfonic acid (0.35 mL, 4 mmol) was added to a solution of the amide substrate 3-(4-Bromophenyl)-N-(4-nitrophenyl)propanamide (6) (1 mmol) in anhydrous CHCl₃ or CH₂Cl₂ (2 mL). The mixture was stirred for 4 h and then poured into ice. The product was extracted with CHCl₃, and the organic layer was washed with H₂O and brine, then dried over anhydrous sodium sulfate. The crude product was isolated and purified by column chromatography (hexane:ethyl acetate).Recovery of nitro-substituted aniline: The aqueous layer was made basic by the addition of 10 M NaOH, and the solution was extracted with CHCl₃. The organic layer was washed with H₂O and brine (2×), then dried over anhydrous sodium sulfate to yield 6-bromoindanone in 88% yield[1].