1,1,2,2,3,4-hexachlorobutane

C4H4Cl6 — CID 17075

IUPAC1,1,2,2,3,4-hexachlorobutane
SMILESClCC(Cl)C(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C4H4Cl6/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2
InChIKeyNHKIAPDAGODHGN-UHFFFAOYSA-N
MW264.79 g/mol
LogP3.81
Rot. Bonds3

About 1,1,2,2,3,4-hexachlorobutane

1,1,2,2,3,4-hexachlorobutane (PubChem CID 17075) has the molecular formula C4H4Cl6 and a molecular weight of 264.79 g/mol. Its IUPAC name is 1,1,2,2,3,4-hexachlorobutane.

Molecular Properties

Compound Name1,1,2,2,3,4-hexachlorobutane
PubChem CID17075
Molecular FormulaC4H4Cl6
Molecular Weight264.79 g/mol
Exact Mass261.84
IUPAC Name1,1,2,2,3,4-hexachlorobutane
SMILESClCC(Cl)C(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C4H4Cl6/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2
InChIKeyNHKIAPDAGODHGN-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.79
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Butane, 1,1,2,3,4,4-hexachloro-
CID 32852
1,2,2,3-Tetrachloropropane
CID 25717
1,2,3,4-Tetrachlorobutane
CID 18854
1,1,1,5-Tetrachloropentane
CID 17175
Propane, 1,1,2,3-tetrachloro-
CID 29108
1,1,1,3-Tetrachlorobutane
CID 114482
1,1,3,3-Tetrachlorobutane
CID 642174
1,1,5,5-Tetrachloropentane
CID 3852592
1,1,2,3,4-Pentachlorobutane
CID 35789
1,2,2,3,3,4-Hexachlorobutane
CID 15299
1,2,4-Trichlorobutane
CID 15707
1,2,3,3-Tetrachlorobutane
CID 25737

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,4-hexachlorobutane?
The IUPAC name of 1,1,2,2,3,4-hexachlorobutane (CID 17075) is 1,1,2,2,3,4-hexachlorobutane.
What is the SMILES notation for 1,1,2,2,3,4-hexachlorobutane?
The canonical SMILES for 1,1,2,2,3,4-hexachlorobutane is ClCC(Cl)C(Cl)(Cl)C(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,4-hexachlorobutane?
The InChIKey is NHKIAPDAGODHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl6/c5-1-2(6)4(9,10)3(7)8/h2-3H,1H2.
What are the key properties of 1,1,2,2,3,4-hexachlorobutane?
1,1,2,2,3,4-hexachlorobutane has a molecular weight of 264.79 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,4-hexachlorobutane is sourced from PubChem (CID 17075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).