[3-(3-chlorophenoxy)phenyl]boronic acid

C12H10BClO3 — CID 163253662

IUPAC[3-(3-chlorophenoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C12H10BClO3/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8,15-16H
InChIKeyDPMMEXYRVJHCLE-UHFFFAOYSA-N
MW248.47 g/mol
LogP1.81
Rot. Bonds3

About [3-(3-chlorophenoxy)phenyl]boronic acid

[3-(3-chlorophenoxy)phenyl]boronic acid (PubChem CID 163253662) has the molecular formula C12H10BClO3 and a molecular weight of 248.47 g/mol. Its IUPAC name is [3-(3-chlorophenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-chlorophenoxy)phenyl]boronic acid
PubChem CID163253662
Molecular FormulaC12H10BClO3
Molecular Weight248.47 g/mol
Exact Mass248.04
IUPAC Name[3-(3-chlorophenoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C12H10BClO3/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8,15-16H
InChIKeyDPMMEXYRVJHCLE-UHFFFAOYSA-N
XLogP1.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.47
LogP ≤ 51.81
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

[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
CID 66601935
[3-(4-methylphenoxy)phenyl]boronic acid
CID 163253669
2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
CID 138393559
(3-methoxyphenyl)boronic acid
CID 2734370
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
CID 21088114
1-[3-(3-chlorophenoxy)phenyl]prop-2-en-1-ol
CID 141111166
4-(3-chlorophenoxy)-1,2-dimethylbenzene
CID 70594513
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
2-(3-chlorophenoxy)-4,6-dimethylpyrimidine
CID 171984782
1,2,4-trichloro-5-(3-chlorophenoxy)benzene
CID 23274709
[4-(3-chlorophenoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 19806495

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenoxy)phenyl]boronic acid?
The IUPAC name of [3-(3-chlorophenoxy)phenyl]boronic acid (CID 163253662) is [3-(3-chlorophenoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(3-chlorophenoxy)phenyl]boronic acid?
The canonical SMILES for [3-(3-chlorophenoxy)phenyl]boronic acid is OB(O)c1cccc(Oc2cccc(Cl)c2)c1.
What is the InChIKey of [3-(3-chlorophenoxy)phenyl]boronic acid?
The InChIKey is DPMMEXYRVJHCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BClO3/c14-10-4-2-6-12(8-10)17-11-5-1-3-9(7-11)13(15)16/h1-8,15-16H.
What are the key properties of [3-(3-chlorophenoxy)phenyl]boronic acid?
[3-(3-chlorophenoxy)phenyl]boronic acid has a molecular weight of 248.47 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenoxy)phenyl]boronic acid is sourced from PubChem (CID 163253662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).