1,2,3,4,6,7,8-heptachlorodibenzofuran

C12HCl7O — CID 146020036

IUPAC1,2,3,4,6,7,8-heptachlorodibenzofuran
SMILESCl[13c]1[13cH][13c]2[13c](oc3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]32)[13c](Cl)[13c]1Cl
InChIInChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
InChIKeyWDMKCPIVJOGHBF-ODZTYCMJSA-N
MW420.23 g/mol
LogP8.16
Rot. Bonds

About 1,2,3,4,6,7,8-heptachlorodibenzofuran

1,2,3,4,6,7,8-heptachlorodibenzofuran (PubChem CID 146020036) has the molecular formula C12HCl7O and a molecular weight of 420.23 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptachlorodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptachlorodibenzofuran
PubChem CID146020036
Molecular FormulaC12HCl7O
Molecular Weight420.23 g/mol
Exact Mass416.82
IUPAC Name1,2,3,4,6,7,8-heptachlorodibenzofuran
SMILESCl[13c]1[13cH][13c]2[13c](oc3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]32)[13c](Cl)[13c]1Cl
InChIInChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
InChIKeyWDMKCPIVJOGHBF-ODZTYCMJSA-N
XLogP8.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.23
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 146020035
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1,2,3,4,5-pentachlorobenzene;sulfane
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1,2,4,5,7,8-hexachloroxanthen-9-one
CID 71396712
4,5,6-trichloro-1,3-benzodioxol-2-one
CID 140635250
1,2,4,7-tetrachloro-8-methyldibenzofuran
CID 526437
1,3,6,7-tetrachlorodibenzofuran-4-ol
CID 86205217
1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene
CID 14935807
1,2,3,4-tetrachloro-5-methoxybenzene
CID 13649
1,2,3,4-tetrachloro-5-iodobenzene
CID 2802859
1,2,7,8-tetrachlorodibenzofuran
CID 100914536
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CID 87852242

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptachlorodibenzofuran?
The IUPAC name of 1,2,3,4,6,7,8-heptachlorodibenzofuran (CID 146020036) is 1,2,3,4,6,7,8-heptachlorodibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,8-heptachlorodibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,8-heptachlorodibenzofuran is Cl[13c]1[13cH][13c]2[13c](oc3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]32)[13c](Cl)[13c]1Cl.
What is the InChIKey of 1,2,3,4,6,7,8-heptachlorodibenzofuran?
The InChIKey is WDMKCPIVJOGHBF-ODZTYCMJSA-N. The full InChI is InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1.
What are the key properties of 1,2,3,4,6,7,8-heptachlorodibenzofuran?
1,2,3,4,6,7,8-heptachlorodibenzofuran has a molecular weight of 420.23 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptachlorodibenzofuran is sourced from PubChem (CID 146020036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).