3,4,5-trichlorophenol

C6H3Cl3O — CID 11859

IUPAC3,4,5-trichlorophenol
SMILESOc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKeyGBNHEBQXJVDXSW-UHFFFAOYSA-N
MW197.45 g/mol
LogP3.35
Rot. Bonds

About 3,4,5-trichlorophenol

3,4,5-trichlorophenol (PubChem CID 11859) has the molecular formula C6H3Cl3O and a molecular weight of 197.45 g/mol. Its IUPAC name is 3,4,5-trichlorophenol.

Molecular Properties

Compound Name3,4,5-trichlorophenol
PubChem CID11859
Molecular FormulaC6H3Cl3O
Molecular Weight197.45 g/mol
Exact Mass195.92
IUPAC Name3,4,5-trichlorophenol
SMILESOc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKeyGBNHEBQXJVDXSW-UHFFFAOYSA-N
XLogP3.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichlorophenol?
The IUPAC name of 3,4,5-trichlorophenol (CID 11859) is 3,4,5-trichlorophenol.
What is the SMILES notation for 3,4,5-trichlorophenol?
The canonical SMILES for 3,4,5-trichlorophenol is Oc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4,5-trichlorophenol?
The InChIKey is GBNHEBQXJVDXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H.
What are the key properties of 3,4,5-trichlorophenol?
3,4,5-trichlorophenol has a molecular weight of 197.45 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichlorophenol is sourced from PubChem (CID 11859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).