(2-chloro-3-fluoro-4-formylphenyl)boronic acid

C7H5BClFO3 — CID 131676996

IUPAC(2-chloro-3-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)c(Cl)c1F
InChIInChI=1S/C7H5BClFO3/c9-6-5(8(12)13)2-1-4(3-11)7(6)10/h1-3,12-13H
InChIKeyUSTVSJJGJJZPBC-UHFFFAOYSA-N
MW202.38 g/mol
LogP-0.03
Rot. Bonds2

About (2-chloro-3-fluoro-4-formylphenyl)boronic acid

(2-chloro-3-fluoro-4-formylphenyl)boronic acid (PubChem CID 131676996) has the molecular formula C7H5BClFO3 and a molecular weight of 202.38 g/mol. Its IUPAC name is (2-chloro-3-fluoro-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-3-fluoro-4-formylphenyl)boronic acid
PubChem CID131676996
Molecular FormulaC7H5BClFO3
Molecular Weight202.38 g/mol
Exact Mass202.00
IUPAC Name(2-chloro-3-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)c(Cl)c1F
InChIInChI=1S/C7H5BClFO3/c9-6-5(8(12)13)2-1-4(3-11)7(6)10/h1-3,12-13H
InChIKeyUSTVSJJGJJZPBC-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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Related Compounds

4-Chlorobenzaldehyde
CID 7726
3-Chlorobenzaldehyde
CID 11477
4-Formylphenylboronic Acid
CID 591073
2-Chloro-6-fluorobenzaldehyde
CID 67847
2-Formylphenylboronic acid
CID 292189
3,5-Dichlorobenzaldehyde
CID 35746
2-Chloro-4-fluorobenzaldehyde
CID 145024
4-Chloro-2-fluorobenzaldehyde
CID 2724908
3-Chloro-4-formylphenylboronic acid
CID 42614540
3-Chloro-4-fluorobenzaldehyde
CID 593866
3-Chloro-2-fluorobenzaldehyde
CID 736335
4-Chloro-3-Fluorobenzaldehyde
CID 2724985

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-4-formylphenyl)boronic acid?
The IUPAC name of (2-chloro-3-fluoro-4-formylphenyl)boronic acid (CID 131676996) is (2-chloro-3-fluoro-4-formylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-3-fluoro-4-formylphenyl)boronic acid?
The canonical SMILES for (2-chloro-3-fluoro-4-formylphenyl)boronic acid is O=Cc1ccc(B(O)O)c(Cl)c1F.
What is the InChIKey of (2-chloro-3-fluoro-4-formylphenyl)boronic acid?
The InChIKey is USTVSJJGJJZPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClFO3/c9-6-5(8(12)13)2-1-4(3-11)7(6)10/h1-3,12-13H.
What are the key properties of (2-chloro-3-fluoro-4-formylphenyl)boronic acid?
(2-chloro-3-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 (2-chloro-3-fluoro-4-formylphenyl)boronic acid is sourced from PubChem (CID 131676996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).