2,3,4,5,6-pentachlorophenol

C6HCl5O — CID 992

IUPAC2,3,4,5,6-pentachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyIZUPBVBPLAPZRR-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.66
Rot. Bonds

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

2,3,4,5,6-pentachlorophenol (PubChem CID 992) has the molecular formula C6HCl5O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorophenol
PubChem CID992
Molecular FormulaC6HCl5O
Molecular Weight266.34 g/mol
Exact Mass263.85
IUPAC Name2,3,4,5,6-pentachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyIZUPBVBPLAPZRR-UHFFFAOYSA-N
XLogP4.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
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

Sodium pentachlorophenolate
CID 23663539
2,4,5-Trichlorophenol
CID 7271
2,3,4,5-Tetrachlorophenol
CID 21013
2,3,4,6-Tetrachlorophenol
CID 6028
2,3,4-Trichlorophenol
CID 27582
2,3,6-Trichlorophenol
CID 13618
2,3,5,6-Tetrachlorophenol
CID 13636
Tetrachlorocatechol
CID 14537
Tetrachloro-p-hydroquinone
CID 66603
2,3,5-Trichlorophenol
CID 13619
Potassium pentachlorophenolate
CID 23669628
Pentachlorophenolate
CID 4269236

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorophenol?
The IUPAC name of 2,3,4,5,6-pentachlorophenol (CID 992) is 2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for 2,3,4,5,6-pentachlorophenol?
The canonical SMILES for 2,3,4,5,6-pentachlorophenol is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorophenol?
The InChIKey is IZUPBVBPLAPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H.
What are the key properties of 2,3,4,5,6-pentachlorophenol?
2,3,4,5,6-pentachlorophenol has a molecular weight of 266.34 g/mol, XLogP of 4.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).