(3-chloro-4-fluorophenoxy)boronic acid

C6H5BClFO3 — CID 18373952

IUPAC(3-chloro-4-fluorophenoxy)boronic acid
SMILESOB(O)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5BClFO3/c8-5-3-4(12-7(10)11)1-2-6(5)9/h1-3,10-11H
InChIKeyWDCIDFWOIGUFBT-UHFFFAOYSA-N
MW190.37 g/mol
LogP0.83
Rot. Bonds2

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

(3-chloro-4-fluorophenoxy)boronic acid (PubChem CID 18373952) has the molecular formula C6H5BClFO3 and a molecular weight of 190.37 g/mol. Its IUPAC name is (3-chloro-4-fluorophenoxy)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-fluorophenoxy)boronic acid
PubChem CID18373952
Molecular FormulaC6H5BClFO3
Molecular Weight190.37 g/mol
Exact Mass190.00
IUPAC Name(3-chloro-4-fluorophenoxy)boronic acid
SMILESOB(O)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5BClFO3/c8-5-3-4(12-7(10)11)1-2-6(5)9/h1-3,10-11H
InChIKeyWDCIDFWOIGUFBT-UHFFFAOYSA-N
XLogP0.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Chlorophenol
CID 7933
2-Chloro-4-fluorophenol
CID 74814
3-Chloro-2,6-difluorophenol
CID 2773564
3-Chloro-4-fluorophenol
CID 75790
4-Chloro-2-fluorophenol
CID 181975
4-Chloro-3-fluorophenol
CID 2724523
3-Chloro-2-fluorophenol
CID 2773712
5-Chloro-2-iodophenol
CID 6613333
5-Chloro-2-fluorophenol
CID 22482821
(5-Chloro-2-hydroxyphenyl)boronic Acid (contains varying amounts of Anhydride)
CID 23005362
2-Chloro-5-fluorophenol
CID 2724522
3-Chlorophenyl sulfamate
CID 19108716

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenoxy)boronic acid?
The IUPAC name of (3-chloro-4-fluorophenoxy)boronic acid (CID 18373952) is (3-chloro-4-fluorophenoxy)boronic acid.
What is the SMILES notation for (3-chloro-4-fluorophenoxy)boronic acid?
The canonical SMILES for (3-chloro-4-fluorophenoxy)boronic acid is OB(O)Oc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenoxy)boronic acid?
The InChIKey is WDCIDFWOIGUFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClFO3/c8-5-3-4(12-7(10)11)1-2-6(5)9/h1-3,10-11H.
What are the key properties of (3-chloro-4-fluorophenoxy)boronic acid?
(3-chloro-4-fluorophenoxy)boronic acid has a molecular weight of 190.37 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenoxy)boronic acid is sourced from PubChem (CID 18373952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).