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51207-31-9 molecular structure
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4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

ChemBase ID: 178261
Molecular Formular: C12H4Cl4O
Molecular Mass: 305.97156
Monoisotopic Mass: 303.90162547
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)c1c(o2)cc(c(c1)Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl
InChI:
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H
InChIKey:
KSMVNVHUTQZITP-UHFFFAOYSA-N

Cite this record

CBID:178261 http://www.chembase.cn/molecule-178261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
IUPAC Traditional name
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Synonyms
2,3,7,8-TCDF
F 83
PCDF 83
TCDF
2,3,7,8-Tetrachlorodibenzofuran
CAS Number
51207-31-9
PubChem SID
164234171
PubChem CID
39929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T291375 external link Add to cart
PubChem 39929 external link
Data Source Data ID Price
TRC
T291375 external link Add to cart Please log in.
Data Source Data ID
PubChem 39929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5674257  LogD (pH = 7.4) 5.5674257 
Log P 5.5674257  Molar Refractivity 70.446 cm3
Polarizability 29.768524 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T291375 external link
A toxic polychlorinated dibenzofuran detected in domestic meat and poultry.

REFERENCES

REFERENCES

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  • • Feil, V., et al.: J. Agric. Food Chem., 48, 6163 (2000)
  • • Huwe, J., et al.: Food Addit. Contam., 21, 182 (2000)
  • • Llobet, J., et al.: Toxicol. Lett., 178, 117 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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