(2,4-dimethylphenyl)boronic acid

C8H11BO2 — CID 4198739

IUPAC(2,4-dimethylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
InChIKeyTYONHSPZXLFWKI-UHFFFAOYSA-N
MW149.99 g/mol
LogP-0.02
Rot. Bonds1

About (2,4-dimethylphenyl)boronic acid

(2,4-dimethylphenyl)boronic acid (PubChem CID 4198739) has the molecular formula C8H11BO2 and a molecular weight of 149.99 g/mol. Its IUPAC name is (2,4-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(2,4-dimethylphenyl)boronic acid
PubChem CID4198739
Molecular FormulaC8H11BO2
Molecular Weight149.99 g/mol
Exact Mass150.09
IUPAC Name(2,4-dimethylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
InChIKeyTYONHSPZXLFWKI-UHFFFAOYSA-N
XLogP-0.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.99
LogP ≤ 5-0.02
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 (2,4-dimethylphenyl)boronic acid?
The IUPAC name of (2,4-dimethylphenyl)boronic acid (CID 4198739) is (2,4-dimethylphenyl)boronic acid.
What is the SMILES notation for (2,4-dimethylphenyl)boronic acid?
The canonical SMILES for (2,4-dimethylphenyl)boronic acid is Cc1ccc(B(O)O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)boronic acid?
The InChIKey is TYONHSPZXLFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3.
What are the key properties of (2,4-dimethylphenyl)boronic acid?
(2,4-dimethylphenyl)boronic acid has a molecular weight of 149.99 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)boronic acid is sourced from PubChem (CID 4198739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).