4-Nitroindan-1-on

4-Nitroindan-1-one

HCID 90563CAS 24623-25-4

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Grundinformationen

Standard-SMILES: O=C1CCc2c1cccc2[N+](=O)[O-]
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 4-Nitroindan-1-one
IUPAC: 4-nitro-2,3-dihydroinden-1-one
Lokaler Name: 4-Nitroindan-1-on
Englischer Name: 4-Nitroindanone
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

4-Nitroindan-1-oneEINECS 246-367-2DTXSID90179370NSC 225091RefChem:525958DTXCID20101861246-367-224623-25-44-Nitroindanone4-NITRO-1-INDANONE4-nitro-2,3-dihydro-1H-inden-1-one4-nitro-2,3-dihydroinden-1-one

Weitere Namen anzeigen

2,3-Dihydro-4-nitro-1H-inden-1-one2-(2,5-dimethylphenoxy)-1-cyclohexanone

4-Nitro-indan-1-one2,3-Dihydro-4-nitroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-nitro-MFCD06656901887RZ2KVC6NSC-225091NSC2250914-nitroindane-1-one

Datenbank-Bezeichner

CAS: 24623-25-4
PubChem CID: 90563
DTXSID: DTXSID90179370
ChEMBL: CHEMBL146241
UNII: 887RZ2KVC6
EC Number: 246-367-2
Nikkaji: J20.948A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 62,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 246

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-105 °C
Siedepunkt: 332.9 · 332.9±31.0 °C(Predicted)
Dichte: 1.396 · 1.396±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CC1

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

hs_code: 2914790090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Nitroindanone (4-Nitro-1-indanone) is an important chemical reagent used as a raw material in organic synthesis for the preparation of other cyclic compounds. In biology, it can inhibit the cysteine protease thioredoxin reductase and also interacts with cardiac potassium channels and is cytotoxic to human erythrocytes. In a rat model of atrial fibrillation, 4-nitro-1-indanone was found to have antiarrhythmic properties.

Verwenden4-Nitroindanone is a versatile building block, capable of undergoing microwave-assisted oxidation to form ninhydrins. 4-Nitroindanone also has pharmaceutical relevance, as its thiosemicarbazone derivative has anti-Trypanosoma cruzi properties.