(3-chloro-4-formylphenyl)boronic acid

C7H6BClO3 — CID 42614540

IUPAC(3-chloro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
InChIKeyKDIYVLXLPNHJRZ-UHFFFAOYSA-N
MW184.39 g/mol
LogP-0.17
Rot. Bonds2

About (3-chloro-4-formylphenyl)boronic acid

(3-chloro-4-formylphenyl)boronic acid (PubChem CID 42614540) has the molecular formula C7H6BClO3 and a molecular weight of 184.39 g/mol. Its IUPAC name is (3-chloro-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-formylphenyl)boronic acid
PubChem CID42614540
Molecular FormulaC7H6BClO3
Molecular Weight184.39 g/mol
Exact Mass184.01
IUPAC Name(3-chloro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
InChIKeyKDIYVLXLPNHJRZ-UHFFFAOYSA-N
XLogP-0.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.39
LogP ≤ 5-0.17
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

4-Chlorobenzaldehyde
CID 7726
2-Chlorobenzaldehyde
CID 6996
2,6-Dichlorobenzaldehyde
CID 6737
3-Chlorobenzaldehyde
CID 11477
2-Chlorobenzoyl chloride
CID 69110
2,4-Dichlorobenzaldehyde
CID 13404
4-Formylphenylboronic Acid
CID 591073
2-Formylphenylboronic acid
CID 292189
2-Chloro-6-fluorobenzaldehyde
CID 67847
2,3-Dichlorobenzaldehyde
CID 35745
2-Chloro-4-fluorobenzaldehyde
CID 145024
4-Chloro-2-fluorobenzaldehyde
CID 2724908

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-formylphenyl)boronic acid?
The IUPAC name of (3-chloro-4-formylphenyl)boronic acid (CID 42614540) is (3-chloro-4-formylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-formylphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-formylphenyl)boronic acid is O=Cc1ccc(B(O)O)cc1Cl.
What is the InChIKey of (3-chloro-4-formylphenyl)boronic acid?
The InChIKey is KDIYVLXLPNHJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H.
What are the key properties of (3-chloro-4-formylphenyl)boronic acid?
(3-chloro-4-formylphenyl)boronic acid has a molecular weight of 184.39 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-formylphenyl)boronic acid is sourced from PubChem (CID 42614540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).