1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide
Grundinformationen
- CAS
61717-82-6- Standard-SMILES
O=C1OI(=O)(O)c2ccccc21- InChIKey
CQMJEZQEVXQEJB-UHFFFAOYSA-N- Summenformel
- C7H5IO4
- Durchschnittliche Molmasse
- 280,02 g/mol
- Monoisotopische Masse
- 279,92325664
Überblick
1-hydroxy-1,3-dioxobenziodoxole is a benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a mild and efficient hypervalent iodine synthetic reagent used to carry out several selective oxidation reactions. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor and an oxidising agent. It is a tautomer of an ortho-iodylbenzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- 1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide
- IUPAC
- 1-hydroxy-1-oxo-1λ5,2-benziodoxol-3-one
- Englischer Name
- 2-Iodoxybenzoic acid
- Summenformel
- C7H5IO4
- Molmasse
- 280.02
Namen und Synonyme
61717-82-61-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxideNSC-3662483K0C43POH0DTXSID00210723IBX cpdRefChem:855275DTXCID30133214629-407-7O-Iodoxybenzoic acidortho-iodoxybenzoic acidMFCD02912492
Weitere Namen anzeigen
1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dioneBX2-Iodoacylbenzoic acid2-Iodoxybenzoic acid(IBX)1-hydroxy-1-oxo-3H-1$l^{5},2-benziodaoxol-3-one39.0%(T)TRILON®TRILON®BX
SIBX1-hydroxy-1,3-dioxobenziodoxole1-Hydroxy-1,2-benziodoxol-3(H)-one 1-oxideIBXCHEMBL1188571-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-oneNSC 3662481-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one 1-oxide
Datenbank-Bezeichner
- CAS
61717-82-6、64297-64-9- PubChem CID
- 339496
- DTXSID
DTXSID00210723- ChEMBL
CHEMBL118857- ChEBI
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 262
Physikochemische Eigenschaften
- Schmelzpunkt
- 280 °C · 280 °C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- Löslichkeit
- DMSO (Very Slightly, Heated)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Almost white
- Merck
- 14 · 14,5048
- InChI
- InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
- InChIKey
- CQMJEZQEVXQEJB-UHFFFAOYSA-N
- SMILES
- C1(C(=O)O)C=CC=CC=1I(=O)=O
- CAS Datenbank
- 61717 · 61717-82-6(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Corr. 1 (16.7%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29163990
- risk_code
- 22-34-44-42/43-36/37/38-20/21/22-37-35-1
- hazard_code
- C,Xi,Xn
- safety_code
- 26-36/37/39-45-22-35
- hazard_class
- 8
- packing_group
- Ⅱ
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1STOT RE 1 InhalationSTOT SE 3
Chemie und Industrie
Anwendungen
Verwenden2-Iodoxybenzoic Acid is used in the oxidation of alcohols in organic synthesis. It is also frequently used in the preparation of Dess-Martin periodinane.
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