(3-chloro-2-formyl-4-methylphenyl)boronic acid

C8H8BClO3 — CID 57497269

IUPAC(3-chloro-2-formyl-4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C=O)c1Cl
InChIInChI=1S/C8H8BClO3/c1-5-2-3-7(9(12)13)6(4-11)8(5)10/h2-4,12-13H,1H3
InChIKeyTUJZIYSBECJNIR-UHFFFAOYSA-N
MW198.41 g/mol
LogP0.14
Rot. Bonds2

About (3-chloro-2-formyl-4-methylphenyl)boronic acid

(3-chloro-2-formyl-4-methylphenyl)boronic acid (PubChem CID 57497269) has the molecular formula C8H8BClO3 and a molecular weight of 198.41 g/mol. Its IUPAC name is (3-chloro-2-formyl-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-formyl-4-methylphenyl)boronic acid
PubChem CID57497269
Molecular FormulaC8H8BClO3
Molecular Weight198.41 g/mol
Exact Mass198.03
IUPAC Name(3-chloro-2-formyl-4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(C=O)c1Cl
InChIInChI=1S/C8H8BClO3/c1-5-2-3-7(9(12)13)6(4-11)8(5)10/h2-4,12-13H,1H3
InChIKeyTUJZIYSBECJNIR-UHFFFAOYSA-N
XLogP0.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.41
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-formyl-4-methylphenyl)boronic acid?
The IUPAC name of (3-chloro-2-formyl-4-methylphenyl)boronic acid (CID 57497269) is (3-chloro-2-formyl-4-methylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-2-formyl-4-methylphenyl)boronic acid?
The canonical SMILES for (3-chloro-2-formyl-4-methylphenyl)boronic acid is Cc1ccc(B(O)O)c(C=O)c1Cl.
What is the InChIKey of (3-chloro-2-formyl-4-methylphenyl)boronic acid?
The InChIKey is TUJZIYSBECJNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClO3/c1-5-2-3-7(9(12)13)6(4-11)8(5)10/h2-4,12-13H,1H3.
What are the key properties of (3-chloro-2-formyl-4-methylphenyl)boronic acid?
(3-chloro-2-formyl-4-methylphenyl)boronic acid has a molecular weight of 198.41 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-formyl-4-methylphenyl)boronic acid is sourced from PubChem (CID 57497269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).