(2-bromophenyl)boronic acid

C6H6BBrO2 — CID 2773294

IUPAC(2-bromophenyl)boronic acid
SMILESOB(O)c1ccccc1Br
InChIInChI=1S/C6H6BBrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
InChIKeyPLVCYMZAEQRYHJ-UHFFFAOYSA-N
MW200.83 g/mol
LogP0.13
Rot. Bonds1

About (2-bromophenyl)boronic acid

(2-bromophenyl)boronic acid (PubChem CID 2773294) has the molecular formula C6H6BBrO2 and a molecular weight of 200.83 g/mol. Its IUPAC name is (2-bromophenyl)boronic acid.

Molecular Properties

Compound Name(2-bromophenyl)boronic acid
PubChem CID2773294
Molecular FormulaC6H6BBrO2
Molecular Weight200.83 g/mol
Exact Mass199.96
IUPAC Name(2-bromophenyl)boronic acid
SMILESOB(O)c1ccccc1Br
InChIInChI=1S/C6H6BBrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
InChIKeyPLVCYMZAEQRYHJ-UHFFFAOYSA-N
XLogP0.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.83
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)boronic acid?
The IUPAC name of (2-bromophenyl)boronic acid (CID 2773294) is (2-bromophenyl)boronic acid.
What is the SMILES notation for (2-bromophenyl)boronic acid?
The canonical SMILES for (2-bromophenyl)boronic acid is OB(O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)boronic acid?
The InChIKey is PLVCYMZAEQRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BBrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H.
What are the key properties of (2-bromophenyl)boronic acid?
(2-bromophenyl)boronic acid has a molecular weight of 200.83 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)boronic acid is sourced from PubChem (CID 2773294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).