chloroethane;2,3,4,5,6-pentachlorophenol

C8H6Cl6O — CID 88595437

IUPACchloroethane;2,3,4,5,6-pentachlorophenol
SMILESCCCl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C2H5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3/h12H;2H2,1H3
InChIKeyFMRDWGAPOYDCTE-UHFFFAOYSA-N
MW330.85 g/mol
LogP5.90
Rot. Bonds

About chloroethane;2,3,4,5,6-pentachlorophenol

chloroethane;2,3,4,5,6-pentachlorophenol (PubChem CID 88595437) has the molecular formula C8H6Cl6O and a molecular weight of 330.85 g/mol. Its IUPAC name is chloroethane;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Namechloroethane;2,3,4,5,6-pentachlorophenol
PubChem CID88595437
Molecular FormulaC8H6Cl6O
Molecular Weight330.85 g/mol
Exact Mass327.85
IUPAC Namechloroethane;2,3,4,5,6-pentachlorophenol
SMILESCCCl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C2H5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3/h12H;2H2,1H3
InChIKeyFMRDWGAPOYDCTE-UHFFFAOYSA-N
XLogP5.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.85
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethane;2,3,4,5,6-pentachlorophenol?
The IUPAC name of chloroethane;2,3,4,5,6-pentachlorophenol (CID 88595437) is chloroethane;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for chloroethane;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for chloroethane;2,3,4,5,6-pentachlorophenol is CCCl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of chloroethane;2,3,4,5,6-pentachlorophenol?
The InChIKey is FMRDWGAPOYDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C2H5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3/h12H;2H2,1H3.
What are the key properties of chloroethane;2,3,4,5,6-pentachlorophenol?
chloroethane;2,3,4,5,6-pentachlorophenol has a molecular weight of 330.85 g/mol, XLogP of 5.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 88595437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).