2,3,4,6-tetrabromo-5-chlorophenol

C6HBr4ClO — CID 13119826

IUPAC2,3,4,6-tetrabromo-5-chlorophenol
SMILESOc1c(Br)c(Cl)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr4ClO/c7-1-2(8)5(11)4(10)6(12)3(1)9/h12H
InChIKeyBAHWSFMUCLHDCO-UHFFFAOYSA-N
MW444.14 g/mol
LogP5.10
Rot. Bonds

About 2,3,4,6-tetrabromo-5-chlorophenol

2,3,4,6-tetrabromo-5-chlorophenol (PubChem CID 13119826) has the molecular formula C6HBr4ClO and a molecular weight of 444.14 g/mol. Its IUPAC name is 2,3,4,6-tetrabromo-5-chlorophenol.

Molecular Properties

Compound Name2,3,4,6-tetrabromo-5-chlorophenol
PubChem CID13119826
Molecular FormulaC6HBr4ClO
Molecular Weight444.14 g/mol
Exact Mass439.64
IUPAC Name2,3,4,6-tetrabromo-5-chlorophenol
SMILESOc1c(Br)c(Cl)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr4ClO/c7-1-2(8)5(11)4(10)6(12)3(1)9/h12H
InChIKeyBAHWSFMUCLHDCO-UHFFFAOYSA-N
XLogP5.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.10
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 2,3,4,6-tetrabromo-5-chlorophenol?
The IUPAC name of 2,3,4,6-tetrabromo-5-chlorophenol (CID 13119826) is 2,3,4,6-tetrabromo-5-chlorophenol.
What is the SMILES notation for 2,3,4,6-tetrabromo-5-chlorophenol?
The canonical SMILES for 2,3,4,6-tetrabromo-5-chlorophenol is Oc1c(Br)c(Cl)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,6-tetrabromo-5-chlorophenol?
The InChIKey is BAHWSFMUCLHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr4ClO/c7-1-2(8)5(11)4(10)6(12)3(1)9/h12H.
What are the key properties of 2,3,4,6-tetrabromo-5-chlorophenol?
2,3,4,6-tetrabromo-5-chlorophenol has a molecular weight of 444.14 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrabromo-5-chlorophenol is sourced from PubChem (CID 13119826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).