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5408-56-0 molecular structure
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4-iodo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

ChemBase ID: 180430
Molecular Formular: C12H7IO
Molecular Mass: 294.08785
Monoisotopic Mass: 293.95416284
SMILES and InChIs

SMILES:
o1c2c(c3c1cccc3)cc(cc2)I
Canonical SMILES:
Ic1ccc2c(c1)c1ccccc1o2
InChI:
InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey:
MNKSJEJNCQWHFE-UHFFFAOYSA-N

Cite this record

CBID:180430 http://www.chembase.cn/molecule-180430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
IUPAC Traditional name
4-iodo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Synonyms
2-Iododibenzofuran
CAS Number
5408-56-0
PubChem SID
164236340
PubChem CID
223327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223327 external link
Chemik CHH12303 external link Add to cart
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 223327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0801916  LogD (pH = 7.4) 4.0801916 
Log P 4.0801916  Molar Refractivity 64.5893 cm3
Polarizability 27.135878 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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