Iodosylbenzol

Iodosylbenzene

HCID 92125CAS 536-80-1

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Grundinformationen

Standard-SMILES: O=Ic1ccccc1
InChIKey: JYJVVHFRSFVEJM-UHFFFAOYSA-N
Summenformel: C6H5IO
Durchschnittliche Molmasse: 220,01 g/mol
Monoisotopische Masse: 219,93851278

Überblick

oxygen donor

Namen und Bezeichner

Bevorzugter Name: Iodosylbenzene
IUPAC: iodosylbenzene
Lokaler Name: Iodosylbenzol
Englischer Name: Iodosobenzene
Summenformel: C6H5IO
Molmasse: 220.01

Namen und Synonyme

IodosobenzeneIodosylbenzene536-80-1Benzene, iodosyl-PhIOTWW7V7Q50PNSC-406477DTXSID1060213RefChem:148562DTXCID1041479208-648-8Benzene, iodoso-

Weitere Namen anzeigen

iodoso-benzeniodosyl-benzenIodosobenzene>Benzene, iodosyl-Iodosobenzene,>95%Phenyloxoiodine(III)[Oxoiodo(III)]benzenePhenyliodine(III) oxide

MFCD00039507EINECS 208-648-8UNII-TWW7V7Q50PNSC 406477BRN 1923474iodoso benzeneiodosyl-benzeneAI3-03642

Datenbank-Bezeichner

CAS: 536-80-1
PubChem CID: 92125
DTXSID: DTXSID1060213
UNII: TWW7V7Q50P
EC Number: 208-648-8
Nikkaji: J6.356H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 76,6

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Monoaromatics

Vapor Pressure0.7 [mmHg]

Physical DescriptionYellowish solid; [Merck Index] Light yellow powder; [TCI America MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 210 °C · 210°C (rough estimate)
Dichte: 1.8665 · 1.8665 (estimate)
storage temp.: Freezer
Wasserlöslichkeit: Slightly soluble in water
Löslichkeit: Methanol (Slightly), TFA (Slightly)
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Green
Merck: 14 · 14,5044
InChI: InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H
InChIKey: JYJVVHFRSFVEJM-UHFFFAOYSA-N
SMILES: C1(I=O)=CC=CC=C1
EPA chemische Informationen: Benzene, iodosyl- (536-80-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 16 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] An irritant; [TCI America MSDS]

Hazard Classes and CategoriesFlam. Sol. 2 (100%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 1479
hs_code: 29039990
RTECS-Nr.: DA3500000
safety_code: 17-36/37/39
hazard_class: 4.1
packing_group: II

Chemie und Industrie

Verwendung und Herstellung

UsesAn oxidizing agent; [Merck Index]

General Manufacturing InformationBenzene, iodosyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenOxygen transfer reagent for stiochiometric or catalytic cross-functionalization of alkenes, alcohols, sulfides, and organometallo Compounds.Iodosobenzene is used as an oxidizing and acetoxylating agent in organic synthesis. It is actively involved in the preparation of (Z)-3,7-dimethyl-2,6-octadien-1-al(neral) from (Z)-3,7-dimethyl-2,6-octadien-1-ol (nerol) in presence of 2,2,6,6-tetramethylpiperidin-1-oxyl (TEMPO). It is a useful reagent for the synthesis of a wide variety of heterocyclic compounds. It is also used in the Pd-catalyzed 2-arylation of indoles.