2-bromo-3,4,6-trichlorophenol

C6H2BrCl3O — CID 2769421

IUPAC2-bromo-3,4,6-trichlorophenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Br
InChIInChI=1S/C6H2BrCl3O/c7-4-5(10)2(8)1-3(9)6(4)11/h1,11H
InChIKeyIFXJBIXHNZHYGK-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.11
Rot. Bonds

About 2-bromo-3,4,6-trichlorophenol

2-bromo-3,4,6-trichlorophenol (PubChem CID 2769421) has the molecular formula C6H2BrCl3O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-bromo-3,4,6-trichlorophenol.

Molecular Properties

Compound Name2-bromo-3,4,6-trichlorophenol
PubChem CID2769421
Molecular FormulaC6H2BrCl3O
Molecular Weight276.34 g/mol
Exact Mass273.84
IUPAC Name2-bromo-3,4,6-trichlorophenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Br
InChIInChI=1S/C6H2BrCl3O/c7-4-5(10)2(8)1-3(9)6(4)11/h1,11H
InChIKeyIFXJBIXHNZHYGK-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,6-trichlorophenol?
The IUPAC name of 2-bromo-3,4,6-trichlorophenol (CID 2769421) is 2-bromo-3,4,6-trichlorophenol.
What is the SMILES notation for 2-bromo-3,4,6-trichlorophenol?
The canonical SMILES for 2-bromo-3,4,6-trichlorophenol is Oc1c(Cl)cc(Cl)c(Cl)c1Br.
What is the InChIKey of 2-bromo-3,4,6-trichlorophenol?
The InChIKey is IFXJBIXHNZHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrCl3O/c7-4-5(10)2(8)1-3(9)6(4)11/h1,11H.
What are the key properties of 2-bromo-3,4,6-trichlorophenol?
2-bromo-3,4,6-trichlorophenol has a molecular weight of 276.34 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,6-trichlorophenol is sourced from PubChem (CID 2769421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).