(2-bromo-4-chlorophenyl)boronic acid

C6H5BBrClO2 — CID 74892425

IUPAC(2-bromo-4-chlorophenyl)boronic acid
SMILESOB(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C6H5BBrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H
InChIKeyGMMUCVGZXGOUNM-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.78
Rot. Bonds1

About (2-bromo-4-chlorophenyl)boronic acid

(2-bromo-4-chlorophenyl)boronic acid (PubChem CID 74892425) has the molecular formula C6H5BBrClO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)boronic acid
PubChem CID74892425
Molecular FormulaC6H5BBrClO2
Molecular Weight235.27 g/mol
Exact Mass233.93
IUPAC Name(2-bromo-4-chlorophenyl)boronic acid
SMILESOB(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C6H5BBrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H
InChIKeyGMMUCVGZXGOUNM-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-bromo-4-chlorophenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)boronic acid?
The IUPAC name of (2-bromo-4-chlorophenyl)boronic acid (CID 74892425) is (2-bromo-4-chlorophenyl)boronic acid.
What is the SMILES notation for (2-bromo-4-chlorophenyl)boronic acid?
The canonical SMILES for (2-bromo-4-chlorophenyl)boronic acid is OB(O)c1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)boronic acid?
The InChIKey is GMMUCVGZXGOUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BBrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H.
What are the key properties of (2-bromo-4-chlorophenyl)boronic acid?
(2-bromo-4-chlorophenyl)boronic acid has a molecular weight of 235.27 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)boronic acid is sourced from PubChem (CID 74892425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).