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304-91-6 molecular structure
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2-iodosylbenzoic acid

ChemBase ID: 91435
Molecular Formular: C7H5IO3
Molecular Mass: 264.01727
Monoisotopic Mass: 263.92834202
SMILES and InChIs

SMILES:
[I](=O)c1c(cccc1)C(=O)O
Canonical SMILES:
O=[I]c1ccccc1C(=O)O
InChI:
InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)
InChIKey:
IFPHDUVGLXEIOQ-UHFFFAOYSA-N

Cite this record

CBID:91435 http://www.chembase.cn/molecule-91435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodosylbenzoic acid
IUPAC Traditional name
o-iodosobenzoic acid
Synonyms
Iodosyl benzoic acid
2-Iodosobenzoic acid
o-IODOSOBENZOIC ACID
2-Iodosobenzoic acid
Iodosylbenzoic acid
2-亚碘酰基苯甲酸
CAS Number
304-91-6
EC Number
206-159-4
MDL Number
MFCD00002401
Beilstein Number
1939973
PubChem SID
24896131
162078134
PubChem CID
67537

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0489004  H Acceptors
H Donor LogD (pH = 5.5) 0.003348205 
LogD (pH = 7.4) -1.0473341  Log P 2.4211574 
Molar Refractivity 48.1196 cm3 Polarizability 19.42996 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 °C (dec.)(lit.) expand Show data source
ca 230°C dec. expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
RTECS
DH3056550 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102068 external link
Crystalline
Reagent for chemical cleavage at tryptophyl and tyrosyl residues.
Sigma Aldrich - I8000 external link
Application
For cleavage of tryptophanyl peptide bonds.

REFERENCES

REFERENCES

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  • • Mahoney, W.C., Biochemistry , 20 : 443, (1981).
  • • Reagent for ɑ-hydroxylation of ketones; the by-product benzoic acid is easily removed by base extraction: Tetrahedron Lett., 25, 691 (1984). For an example, see: Org. Synth. Coll., 7, 263 (1990).
  • • Catalyst for cleavage of toxic phosphates and reactive esters: Tetrahedron Lett., 28, 251 (1987); J. Am. Chem. Soc., 108, 788 (1986); 116, 4471 (1994).
  • • Probably exists as the cyclized form 1-Hydroxy-1,1-dihydro-1,2-benzodioxol-3(1H)-one; CAS registry no. [161-62-4].
  • • For a review of polyvalent iodine compounds, see: Chem. Rev., 96, 1123 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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