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61717-82-6 molecular structure
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2-iodylbenzoic acid

ChemBase ID: 69454
Molecular Formular: C7H5IO4
Molecular Mass: 280.01667
Monoisotopic Mass: 279.92325664
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)[I](=O)=O)O
Canonical SMILES:
O=[I](=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChIKey:
FIYYMXYOBLWYQO-UHFFFAOYSA-N

Cite this record

CBID:69454 http://www.chembase.cn/molecule-69454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodylbenzoic acid
IUPAC Traditional name
2-iodylbenzoic acid
Synonyms
1-Hydroxy-1,2-benziodoxy-3-(1h)-one-1-xoide
2-Iodoxybenzoic acid
CAS Number
61717-82-6
PubChem SID
162035180
PubChem CID
108794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 108794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8142288  H Acceptors
H Donor LogD (pH = 5.5) -0.34595683 
LogD (pH = 7.4) -1.2103721  Log P 2.2825415 
Molar Refractivity 49.5625 cm3 Polarizability 20.652771 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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