5-Bromo-1-indanone

HCID 520695CAS 34598-49-7

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Grundinformationen

Standard-SMILES: O=C1CCc2cc(Br)ccc21
InChIKey: KSONICAHAPRCMV-UHFFFAOYSA-N
Summenformel: C9H7BrO
Durchschnittliche Molmasse: 211,05 g/mol
Monoisotopische Masse: 209,96802694

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-1-indanone
IUPAC: 5-bromo-2,3-dihydroinden-1-one
Englischer Name: 5-Bromo-1-indanone
Summenformel: C9H7BrO
Molmasse: 211.06

Namen und Synonyme

5-Bromo-1-indanone34598-49-7DTXSID40334432RefChem:532798DTXCID50285522629-357-65-Bromoindanone5-Bromo-2,3-dihydro-1H-inden-1-one5-bromoindan-1-one5-bromo-2,3-dihydroinden-1-one1H-Inden-1-one, 5-bromo-2,3-dihydro-MFCD00082718

Weitere Namen anzeigen

E2DHHSD17AKR1C1SDR9C2HSD17B2EDH17B22-ALPHA-HSD

1-Indanone, 5-bromo-5-bromo-indanone5-Bromo indanone5-bromo-1-oxoindane5-bromoindane-1-one5-bromo-indan-1-oneSCHEMBL270395-Bromo-1-indanone, 97%

Datenbank-Bezeichner

CAS: 34598-49-7
PubChem CID: 520695
DTXSID: DTXSID40334432
ChEMBL: CHEMBL3092387
EC Number: 629-357-6
Nikkaji: J1.060.498B

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

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-129 °C(lit.)
Siedepunkt: 303.7 · 303.7±31.0 °C(Predicted)
Dichte: 1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
Brechungsindex: 1.572 · 1.5720 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder
Farbe: Beige to brown
Biologische Quelle: rabbit
BRN: 2357199 · 2357199
InChI: InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey: KSONICAHAPRCMV-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(Br)C=C2)CC1
CAS Datenbank: 34598 · 34598-49-7(CAS DataBase Reference)
NIST chemische Informationen: 1 H-inden-1-one, · 1H-inden-1-one, 5-bromo-2,3-dihydro-(34598-49-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Beschreibung5-Bromo-1-indanone is a 1-indanone derivative. Its physical properties like density, freezing point and refractive index have been determined. It participates in the synthesis of the imidazolyl and triazolyl substituted biphenyl compounds.

VerwendenStarter for indanone-based pharmaceuticals1,2