(3-ethoxyphenyl)boronic acid

C8H11BO3 — CID 2773920

IUPAC(3-ethoxyphenyl)boronic acid
SMILESCCOc1cccc(B(O)O)c1
InChIInChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKeyCHCWUTJYLUBETR-UHFFFAOYSA-N
MW165.98 g/mol
LogP-0.23
Rot. Bonds3

About (3-ethoxyphenyl)boronic acid

(3-ethoxyphenyl)boronic acid (PubChem CID 2773920) has the molecular formula C8H11BO3 and a molecular weight of 165.98 g/mol. Its IUPAC name is (3-ethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-ethoxyphenyl)boronic acid
PubChem CID2773920
Molecular FormulaC8H11BO3
Molecular Weight165.98 g/mol
Exact Mass166.08
IUPAC Name(3-ethoxyphenyl)boronic acid
SMILESCCOc1cccc(B(O)O)c1
InChIInChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKeyCHCWUTJYLUBETR-UHFFFAOYSA-N
XLogP-0.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.98
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3-ethoxyphenyl)boronic acid?
The IUPAC name of (3-ethoxyphenyl)boronic acid (CID 2773920) is (3-ethoxyphenyl)boronic acid.
What is the SMILES notation for (3-ethoxyphenyl)boronic acid?
The canonical SMILES for (3-ethoxyphenyl)boronic acid is CCOc1cccc(B(O)O)c1.
What is the InChIKey of (3-ethoxyphenyl)boronic acid?
The InChIKey is CHCWUTJYLUBETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3.
What are the key properties of (3-ethoxyphenyl)boronic acid?
(3-ethoxyphenyl)boronic acid has a molecular weight of 165.98 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)boronic acid is sourced from PubChem (CID 2773920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).