[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid

C12H9BBrClO3 — CID 142782145

IUPAC[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid
SMILESOB(O)Oc1cc(-c2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C12H9BBrClO3/c14-11-6-3-9(7-12(11)18-13(16)17)8-1-4-10(15)5-2-8/h1-7,16-17H
InChIKeyLCGYMFJZUIOHST-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.12
Rot. Bonds3

About [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid

[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid (PubChem CID 142782145) has the molecular formula C12H9BBrClO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid
PubChem CID142782145
Molecular FormulaC12H9BBrClO3
Molecular Weight327.37 g/mol
Exact Mass325.95
IUPAC Name[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid
SMILESOB(O)Oc1cc(-c2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C12H9BBrClO3/c14-11-6-3-9(7-12(11)18-13(16)17)8-1-4-10(15)5-2-8/h1-7,16-17H
InChIKeyLCGYMFJZUIOHST-UHFFFAOYSA-N
XLogP3.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.12
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

(2-bromo-4,5-difluorophenoxy)boronic acid
CID 142781250
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
(5-bromo-2-chlorophenoxy)boronic acid
CID 142782143
1-bromo-2-(4-chlorophenyl)-4-phenylbenzene
CID 166487719
(2-bromo-5-chlorophenyl) carbamate
CID 174508201
1-bromo-4-[4-(4-chlorophenyl)phenyl]benzene
CID 151204294
1-bromo-3-[4-(4-chlorophenyl)phenyl]benzene
CID 71132921
2-bromo-1-[2-bromo-4-(4-chlorophenyl)phenyl]sulfonyl-4-(4-chlorophenyl)benzene
CID 57004658
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
CID 159226869
(2-bromo-5-chlorophenyl) N,N-dimethylcarbamate
CID 62706612
(6-chloro-3-methoxynaphthalen-2-yl)oxyboronic acid
CID 175940290
(5-chloro-2-methoxycarbonylphenoxy)boronic acid
CID 142796908

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid?
The IUPAC name of [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid (CID 142782145) is [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid.
What is the SMILES notation for [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid?
The canonical SMILES for [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid is OB(O)Oc1cc(-c2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid?
The InChIKey is LCGYMFJZUIOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BBrClO3/c14-11-6-3-9(7-12(11)18-13(16)17)8-1-4-10(15)5-2-8/h1-7,16-17H.
What are the key properties of [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid?
[2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid has a molecular weight of 327.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(4-chlorophenyl)phenoxy]boronic acid is sourced from PubChem (CID 142782145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).