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632-80-4 molecular structure
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tetraiodo-1,3-dihydro-2-benzofuran-1,3-dione

ChemBase ID: 52917
Molecular Formular: C8I4O3
Molecular Mass: 651.70168
Monoisotopic Mass: 651.60263586
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1I)C(=O)OC2=O)I)I)I
Canonical SMILES:
O=C1OC(=O)c2c1c(I)c(c(c2I)I)I
InChI:
InChI=1S/C8I4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChIKey:
UHIMKEGZFOQVHV-UHFFFAOYSA-N

Cite this record

CBID:52917 http://www.chembase.cn/molecule-52917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraiodo-1,3-dihydro-2-benzofuran-1,3-dione
IUPAC Traditional name
tetraiodo-2-benzofuran-1,3-dione
Synonyms
4,5,6,7-Tetraiodoisobenzofuran-1,3-dione
CAS Number
632-80-4
MDL Number
MFCD00083098
PubChem SID
162057680
PubChem CID
69441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057620 external link Add to cart Please log in.
Data Source Data ID
PubChem 69441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1383615  LogD (pH = 7.4) 5.1383615 
Log P 5.1383615  Molar Refractivity 90.815 cm3
Polarizability 36.33019 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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