5-Iod-1H-indol-2,3-dion

5-Iodoisatin

HCID 88695CAS 20780-76-1

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Grundinformationen

Standard-SMILES: O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Summenformel: C8H4INO2
Durchschnittliche Molmasse: 273,03 g/mol
Monoisotopische Masse: 272,92867637

Überblick

5-Iodoisatin is a member of indoles. It has a role as an anticoronaviral agent.

Namen und Bezeichner

Bevorzugter Name: 5-Iodoisatin
IUPAC: 5-iodo-1H-indole-2,3-dione
Lokaler Name: 5-Iod-1H-indol-2,3-dion
Englischer Name: 5-IODOISATIN
Summenformel: C8H4INO2
Molmasse: 273.03

Namen und Synonyme

5-Iodoisatin20780-76-15-Iodo-1H-indole-2,3-dioneDTXSID50174866RefChem:536315DTXCID7097357244-035-15-iodoindoline-2,3-dione1H-Indole-2,3-dione, 5-iodo-5-iodo-2,3-dihydro-1H-indole-2,3-dione5-Iodo-2,3-indolinedioneMFCD00016899

Weitere Namen anzeigen

NSC 925155-Iodoisatine5-Iodoisatin>5-Iodoisatin 98%5-Iodo-2,3-dioxoin-doline5-Iodo-1H-indol-2,3-dione

5-Iodoindole-2,3-dioneNSC92515EINECS 244-035-15-Iodo-1H-indole-2,3-dione #NSC-92515F0348-1933AC-29452SR-01000550633-1

Datenbank-Bezeichner

CAS: 20780-76-1
PubChem CID: 88695
DTXSID: DTXSID50174866
ChEMBL: CHEMBL325480
ChEBI: CHEBI:149903
EC Number: 244-035-1
Nikkaji: J225.333J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 46,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 241

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 276 · 276-280 °C(lit.)
Dichte: 2.106 · 2.106±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 8.87 · 8.87±0.20(Predicted)
Farbe: Orange to Brown to Dark red
Wasserlöslichkeit: Soluble acetone, acetic acid, ethanol. Insoluble in water.
BRN: 131248 · 131248
InChI: 1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
SMILES: Ic1ccc2NC(=O)C(=O)c2c1
CAS Datenbank: 20780 · 20780-76-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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. 4 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29337900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: LIGHT SENSITIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-Iodoisatin undergoes condensation reaction with phenol yields 5-iodophenolisatin, malonic acid yields 6-iodo-2-quinolone-4-carboxylic acid.