(2-chloro-3-formyl-5-methylphenyl)boronic acid

C8H8BClO3 — CID 164890745

IUPAC(2-chloro-3-formyl-5-methylphenyl)boronic acid
SMILESCc1cc(C=O)c(Cl)c(B(O)O)c1
InChIInChI=1S/C8H8BClO3/c1-5-2-6(4-11)8(10)7(3-5)9(12)13/h2-4,12-13H,1H3
InChIKeyFIALKOXVUVKADL-UHFFFAOYSA-N
MW198.41 g/mol
LogP0.14
Rot. Bonds2

About (2-chloro-3-formyl-5-methylphenyl)boronic acid

(2-chloro-3-formyl-5-methylphenyl)boronic acid (PubChem CID 164890745) has the molecular formula C8H8BClO3 and a molecular weight of 198.41 g/mol. Its IUPAC name is (2-chloro-3-formyl-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-3-formyl-5-methylphenyl)boronic acid
PubChem CID164890745
Molecular FormulaC8H8BClO3
Molecular Weight198.41 g/mol
Exact Mass198.03
IUPAC Name(2-chloro-3-formyl-5-methylphenyl)boronic acid
SMILESCc1cc(C=O)c(Cl)c(B(O)O)c1
InChIInChI=1S/C8H8BClO3/c1-5-2-6(4-11)8(10)7(3-5)9(12)13/h2-4,12-13H,1H3
InChIKeyFIALKOXVUVKADL-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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Related Compounds

3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
CID 164895740
(2-chloro-3-fluoro-5-methylphenyl)boronic acid
CID 138987174
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
3-chloro-2-fluoro-5-methylbenzaldehyde
CID 84654476
(5-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 171366500
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
3-chloro-5-methyl-2-trimethylsilyloxybenzaldehyde
CID 167716378
(2-chloro-3-fluoro-4-formylphenyl)boronic acid
CID 131676996
(3-chloro-2-formyl-4-methylphenyl)boronic acid
CID 57497269
2-chloro-4-methylbenzene-1,3,5-tricarbaldehyde
CID 13464714

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-formyl-5-methylphenyl)boronic acid?
The IUPAC name of (2-chloro-3-formyl-5-methylphenyl)boronic acid (CID 164890745) is (2-chloro-3-formyl-5-methylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-3-formyl-5-methylphenyl)boronic acid?
The canonical SMILES for (2-chloro-3-formyl-5-methylphenyl)boronic acid is Cc1cc(C=O)c(Cl)c(B(O)O)c1.
What is the InChIKey of (2-chloro-3-formyl-5-methylphenyl)boronic acid?
The InChIKey is FIALKOXVUVKADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClO3/c1-5-2-6(4-11)8(10)7(3-5)9(12)13/h2-4,12-13H,1H3.
What are the key properties of (2-chloro-3-formyl-5-methylphenyl)boronic acid?
(2-chloro-3-formyl-5-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 (2-chloro-3-formyl-5-methylphenyl)boronic acid is sourced from PubChem (CID 164890745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).