Basic information
- CAS
131-62-4- Standard SMILES
O=C1OI(O)c2ccccc21- InChIKey
AZJIXRYFAZOEMC-UHFFFAOYSA-N- Molecular formula
- C7H5IO3
- Average molar mass
- 264.02 g/mol
- Monoisotopic mass
- 263.92834
Overview
1-hydroxy-3-oxobenziodoxole is a benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid.
Names & identifiers
- Preferred name
- 1-Hydroxy-1,2-benziodoxol-3(1H)-one
- IUPAC
- 1-hydroxy-1λ3,2-benziodoxol-3-one
- English name
- 1-Hydroxy-2-oxa-1-ioda(III)indan-3-one
- Molecular formula
- C7H5IO3
- Molecular weight
- 264.02
Names & synonyms
131-62-41-Hydroxy-1,2-benziodoxol-3(1H)-one1,3-Dihydro-1-hydroxy-3-oxo-1,2-benziodoxole1,2-Benziodoxole, 1,3-dihydro-1-hydroxy-3-oxo-DTXSID00156834RefChem:1055566DTXCID70793251-Hydroxy-3-oxo-1,3-dihydro-1,2-benzoiodoxole1-hydroxy-3-oxobenziodoxoleMFCD016588751,2-Benziodoxol-3(1H)-one, 1-hydroxy-1-HYDROXY-2-OXA-1-IODA(III)INDAN-3-ONE
Show more names
2-Iodosylbenzoic acid, 95+%1-Hydroxy-1,2-benziodoxole-3-one1,2-Benziodoxol-3(1H)-one,1-hydroxy-1-hydroxy-3H-1λ3,2-benziodaoxol-3-one1-Hydroxy-1-ioda(III)-2-oxaindan-3-one1-Hydroxy-1H-benzo[d][1,2]iodoxol-3-one1-Hydroxy-1,2-benziodoxol-3(1H)-one (ACI)
1-hydroxy-1lambda3,2-benziodoxol-3-one1-hydroxy-1l3-benzo[d][1,2]iodaoxol-3(1H)-one1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-oneNSC 364374BRN 0140804NSC3643741-hydroxy-3H-1lambda3,2-benziodaoxol-3-one1-Hydroxy-1lambda~3~,2-benziodoxol-3(1H)-one
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 260 °C · 260 °C (decomp)(Solv: water (7732-18-5))
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 8.12 · 8.12±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H
- InChIKey
- AZJIXRYFAZOEMC-UHFFFAOYSA-N
- SMILES
- I1(O)C2=CC=CC=C2C(=O)O1
- Symbol(GHS)
- 3 · GHS03,GHS07
- Signal word
- Danger
- Hazard statements
- 272 · H272-H302-H312-H315-H319-H332-H335
- Precautionary statements
- 210 · P210-P221-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P405-P501
- RIDADR
- 1479 · UN1479
- HazardClass
- 5.1 · 5.1
- Limited Quantities
- 5 L · 5 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN1479
- Signal word
- Danger
- Symbol(GHS)
- GHS03,GHS07
- hazard_class
- 5.1
- Hazard statements
- H272-H302-H312-H315-H319-H332-H335
- Limited Quantities
- 5 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P210-P221-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P405-P501
Chemistry & industry
Applications
Uses1-Hydroxy-1,2-benziodoxol-3(1H)-one (IBA) is an efficient terminal oxidant for gold-catalyzed, three-component oxyarylation reactions. It also acted as a catalyst in synthesis of ynones via a hypervalent iodine-catalyzed reaction.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers66 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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