(5-chloro-2-fluoro-4-formylphenyl)boronic acid

C7H5BClFO3 — CID 171366500

IUPAC(5-chloro-2-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1cc(F)c(B(O)O)cc1Cl
InChIInChI=1S/C7H5BClFO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-3,12-13H
InChIKeyJGENMUQEEXGQNT-UHFFFAOYSA-N
MW202.38 g/mol
LogP-0.03
Rot. Bonds2

About (5-chloro-2-fluoro-4-formylphenyl)boronic acid

(5-chloro-2-fluoro-4-formylphenyl)boronic acid (PubChem CID 171366500) has the molecular formula C7H5BClFO3 and a molecular weight of 202.38 g/mol. Its IUPAC name is (5-chloro-2-fluoro-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(5-chloro-2-fluoro-4-formylphenyl)boronic acid
PubChem CID171366500
Molecular FormulaC7H5BClFO3
Molecular Weight202.38 g/mol
Exact Mass202.00
IUPAC Name(5-chloro-2-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1cc(F)c(B(O)O)cc1Cl
InChIInChI=1S/C7H5BClFO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-3,12-13H
InChIKeyJGENMUQEEXGQNT-UHFFFAOYSA-N
XLogP-0.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.38
LogP ≤ 5-0.03
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 (5-chloro-2-fluoro-4-formylphenyl)boronic acid?
The IUPAC name of (5-chloro-2-fluoro-4-formylphenyl)boronic acid (CID 171366500) is (5-chloro-2-fluoro-4-formylphenyl)boronic acid.
What is the SMILES notation for (5-chloro-2-fluoro-4-formylphenyl)boronic acid?
The canonical SMILES for (5-chloro-2-fluoro-4-formylphenyl)boronic acid is O=Cc1cc(F)c(B(O)O)cc1Cl.
What is the InChIKey of (5-chloro-2-fluoro-4-formylphenyl)boronic acid?
The InChIKey is JGENMUQEEXGQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClFO3/c9-6-2-5(8(12)13)7(10)1-4(6)3-11/h1-3,12-13H.
What are the key properties of (5-chloro-2-fluoro-4-formylphenyl)boronic acid?
(5-chloro-2-fluoro-4-formylphenyl)boronic acid has a molecular weight of 202.38 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluoro-4-formylphenyl)boronic acid is sourced from PubChem (CID 171366500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).