1,2,3,4,5,6-hexachlorobenzene

C6Cl6 — CID 8370

IUPAC1,2,3,4,5,6-hexachlorobenzene
SMILESClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyCKAPSXZOOQJIBF-UHFFFAOYSA-N
MW284.78 g/mol
LogP5.61
Rot. Bonds

About 1,2,3,4,5,6-hexachlorobenzene

1,2,3,4,5,6-hexachlorobenzene (PubChem CID 8370) has the molecular formula C6Cl6 and a molecular weight of 284.78 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexachlorobenzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexachlorobenzene
PubChem CID8370
Molecular FormulaC6Cl6
Molecular Weight284.78 g/mol
Exact Mass281.81
IUPAC Name1,2,3,4,5,6-hexachlorobenzene
SMILESClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyCKAPSXZOOQJIBF-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.78
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

Pentachlorobenzene
CID 11855
1,2,4,5-Tetrachlorobenzene
CID 7270
1,2,3,5-Tetrachlorobenzene
CID 12468
1,2,3,4-Tetrachlorobenzene
CID 12463
Pentachlorofluorobenzene
CID 9441
1,2,3,5-Tetrachloro-4,6-difluorobenzene
CID 619915
1,2,3-Trichloro-4,5,6-trifluorobenzene
CID 13031263
1,2,4,5-Tetrachloro-3,6-diiodobenzene
CID 4578136
1,2,4,5-Tetrachlorobenzene-d2
CID 12307160
1,2,4-Trichlorotrifluorobenzene
CID 13031264
Benzene-13C6, hexachloro-
CID 12214812
Benzene, pentachloroiodo-
CID 140088

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexachlorobenzene?
The IUPAC name of 1,2,3,4,5,6-hexachlorobenzene (CID 8370) is 1,2,3,4,5,6-hexachlorobenzene.
What is the SMILES notation for 1,2,3,4,5,6-hexachlorobenzene?
The canonical SMILES for 1,2,3,4,5,6-hexachlorobenzene is Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5,6-hexachlorobenzene?
The InChIKey is CKAPSXZOOQJIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9.
What are the key properties of 1,2,3,4,5,6-hexachlorobenzene?
1,2,3,4,5,6-hexachlorobenzene has a molecular weight of 284.78 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexachlorobenzene is sourced from PubChem (CID 8370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).