2-bromo-3,4-dichlorophenol

C6H3BrCl2O — CID 3016323

IUPAC2-bromo-3,4-dichlorophenol
SMILESOc1ccc(Cl)c(Cl)c1Br
InChIInChI=1S/C6H3BrCl2O/c7-5-4(10)2-1-3(8)6(5)9/h1-2,10H
InChIKeyGNWKBOXWJIRYCL-UHFFFAOYSA-N
MW241.90 g/mol
LogP3.46
Rot. Bonds

About 2-bromo-3,4-dichlorophenol

2-bromo-3,4-dichlorophenol (PubChem CID 3016323) has the molecular formula C6H3BrCl2O and a molecular weight of 241.90 g/mol. Its IUPAC name is 2-bromo-3,4-dichlorophenol.

Molecular Properties

Compound Name2-bromo-3,4-dichlorophenol
PubChem CID3016323
Molecular FormulaC6H3BrCl2O
Molecular Weight241.90 g/mol
Exact Mass239.87
IUPAC Name2-bromo-3,4-dichlorophenol
SMILESOc1ccc(Cl)c(Cl)c1Br
InChIInChI=1S/C6H3BrCl2O/c7-5-4(10)2-1-3(8)6(5)9/h1-2,10H
InChIKeyGNWKBOXWJIRYCL-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.90
LogP ≤ 53.46
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 2-bromo-3,4-dichlorophenol?
The IUPAC name of 2-bromo-3,4-dichlorophenol (CID 3016323) is 2-bromo-3,4-dichlorophenol.
What is the SMILES notation for 2-bromo-3,4-dichlorophenol?
The canonical SMILES for 2-bromo-3,4-dichlorophenol is Oc1ccc(Cl)c(Cl)c1Br.
What is the InChIKey of 2-bromo-3,4-dichlorophenol?
The InChIKey is GNWKBOXWJIRYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl2O/c7-5-4(10)2-1-3(8)6(5)9/h1-2,10H.
What are the key properties of 2-bromo-3,4-dichlorophenol?
2-bromo-3,4-dichlorophenol has a molecular weight of 241.90 g/mol, XLogP of 3.46, 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-dichlorophenol is sourced from PubChem (CID 3016323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).