(2-chlorophenyl)methylboronic acid

C7H8BClO2 — CID 63702242

IUPAC(2-chlorophenyl)methylboronic acid
SMILESOB(O)Cc1ccccc1Cl
InChIInChI=1S/C7H8BClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,10-11H,5H2
InChIKeyJHDZJRYKSWVGNS-UHFFFAOYSA-N
MW170.40 g/mol
LogP0.89
Rot. Bonds2

About (2-chlorophenyl)methylboronic acid

(2-chlorophenyl)methylboronic acid (PubChem CID 63702242) has the molecular formula C7H8BClO2 and a molecular weight of 170.40 g/mol. Its IUPAC name is (2-chlorophenyl)methylboronic acid.

Molecular Properties

Compound Name(2-chlorophenyl)methylboronic acid
PubChem CID63702242
Molecular FormulaC7H8BClO2
Molecular Weight170.40 g/mol
Exact Mass170.03
IUPAC Name(2-chlorophenyl)methylboronic acid
SMILESOB(O)Cc1ccccc1Cl
InChIInChI=1S/C7H8BClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,10-11H,5H2
InChIKeyJHDZJRYKSWVGNS-UHFFFAOYSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.40
LogP ≤ 50.89
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-chlorophenyl)methylboronic acid?
The IUPAC name of (2-chlorophenyl)methylboronic acid (CID 63702242) is (2-chlorophenyl)methylboronic acid.
What is the SMILES notation for (2-chlorophenyl)methylboronic acid?
The canonical SMILES for (2-chlorophenyl)methylboronic acid is OB(O)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methylboronic acid?
The InChIKey is JHDZJRYKSWVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,10-11H,5H2.
What are the key properties of (2-chlorophenyl)methylboronic acid?
(2-chlorophenyl)methylboronic acid has a molecular weight of 170.40 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methylboronic acid is sourced from PubChem (CID 63702242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).