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61717-82-6 molecular structure
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1-hydroxy-1-oxo-3H-1$l^{5},2-benziodaoxol-3-one

ChemBase ID: 87518
Molecular Formular: C7H5IO4
Molecular Mass: 280.01667
Monoisotopic Mass: 279.92325664
SMILES and InChIs

SMILES:
[I]1(=O)(c2ccccc2C(=O)O1)O
Canonical SMILES:
O=C1O[I](=O)(c2c1cccc2)O
InChI:
InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)
InChIKey:
CQMJEZQEVXQEJB-UHFFFAOYSA-N

Cite this record

CBID:87518 http://www.chembase.cn/molecule-87518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-1-oxo-3H-1$l^{5},2-benziodaoxol-3-one
1-hydroxy-1-oxo-3H-1λ5,2-benziodaoxol-3-one
IUPAC Traditional name
2-iodoxybenzoic acid
Synonyms
IBX
1,3-Dihydro-1,3-dioxo-1-hydroxy-1,2-benziodoxole
1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide 97%
SIBX
Stabilized IBX
2-Iodoxybenzoic acid
1-hydroxy-1λ5,2-benziodoxol-1,3-dione
1-hydroxy-1λ3,2-benziodoxol-3(1H)-one 1-oxide
2-Iodoxybenzoic acid
1-HYDROXY-1,2-BENZIODOXOL-3(1H)-ONE 1-OXIDE
2-碘酰苯甲酸
2-碘酰基苯甲酸
CAS Number
61717-82-6
MDL Number
MFCD02912492
PubChem SID
162074558
24884529
PubChem CID
339496
CHEBI ID
52701
CHEMBL
118857
Chemspider ID
300947
Wikipedia Title
2-Iodoxybenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0058634  H Acceptors
H Donor LogD (pH = 5.5) 0.20854378 
LogD (pH = 7.4) -0.03207346  Log P 2.3401935 
Molar Refractivity 49.7566 cm3 Polarizability 20.539135 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250(dec.)°C expand Show data source
Storage Warning
Corrosive/Harmful/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
1-35-37 expand Show data source
R22 R34 R44 expand Show data source
Safety Statements
26-35-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
98% expand Show data source
Concentration
45 wt. % (IBX) expand Show data source
Contains
stabilizer expand Show data source
Empirical Formula (Hill Notation)
C7H5IO4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661384 external link
Application
A stabilized formulation of IBX (SIBX) that displays none of the explosive properties of IBX, while maintaining excellent reactivity and selectivity.1
Reagent used to oxidize Fmoc-protected amino alcohols to the corresponding amino aldehydes in the presence of DMSO.
Stabilized 2-Iodoxybenzoic Acid (SIBX)
Other Notes
The material is stabilized with benzoic acid and isophthalic acid
Packaging
1, 10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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