1,2,7,8-tetrachlorodibenzofuran

C12H4Cl4O — CID 100914536

IUPAC1,2,7,8-tetrachlorodibenzofuran
SMILESCl[13c]1[13cH][13c]2o[13c]3[13cH][13cH][13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl
InChIInChI=1S/C12H4Cl4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyJODWPAQNABOHDG-WCGVKTIYSA-N
MW317.88 g/mol
LogP6.20
Rot. Bonds

About 1,2,7,8-tetrachlorodibenzofuran

1,2,7,8-tetrachlorodibenzofuran (PubChem CID 100914536) has the molecular formula C12H4Cl4O and a molecular weight of 317.88 g/mol. Its IUPAC name is 1,2,7,8-tetrachlorodibenzofuran.

Molecular Properties

Compound Name1,2,7,8-tetrachlorodibenzofuran
PubChem CID100914536
Molecular FormulaC12H4Cl4O
Molecular Weight317.88 g/mol
Exact Mass315.94
IUPAC Name1,2,7,8-tetrachlorodibenzofuran
SMILESCl[13c]1[13cH][13c]2o[13c]3[13cH][13cH][13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl
InChIInChI=1S/C12H4Cl4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyJODWPAQNABOHDG-WCGVKTIYSA-N
XLogP6.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.88
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,7,8-tetrachlorodibenzofuran?
The IUPAC name of 1,2,7,8-tetrachlorodibenzofuran (CID 100914536) is 1,2,7,8-tetrachlorodibenzofuran.
What is the SMILES notation for 1,2,7,8-tetrachlorodibenzofuran?
The canonical SMILES for 1,2,7,8-tetrachlorodibenzofuran is Cl[13c]1[13cH][13c]2o[13c]3[13cH][13cH][13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl.
What is the InChIKey of 1,2,7,8-tetrachlorodibenzofuran?
The InChIKey is JODWPAQNABOHDG-WCGVKTIYSA-N. The full InChI is InChI=1S/C12H4Cl4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of 1,2,7,8-tetrachlorodibenzofuran?
1,2,7,8-tetrachlorodibenzofuran has a molecular weight of 317.88 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7,8-tetrachlorodibenzofuran is sourced from PubChem (CID 100914536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).