(3-chloro-4-phenoxyphenyl)boronic acid

C12H10BClO3 — CID 131676875

IUPAC(3-chloro-4-phenoxyphenyl)boronic acid
SMILESOB(O)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10BClO3/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,15-16H
InChIKeyNSOSFUNFMWAGPQ-UHFFFAOYSA-N
MW248.47 g/mol
LogP1.81
Rot. Bonds3

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

(3-chloro-4-phenoxyphenyl)boronic acid (PubChem CID 131676875) has the molecular formula C12H10BClO3 and a molecular weight of 248.47 g/mol. Its IUPAC name is (3-chloro-4-phenoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-phenoxyphenyl)boronic acid
PubChem CID131676875
Molecular FormulaC12H10BClO3
Molecular Weight248.47 g/mol
Exact Mass248.04
IUPAC Name(3-chloro-4-phenoxyphenyl)boronic acid
SMILESOB(O)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10BClO3/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,15-16H
InChIKeyNSOSFUNFMWAGPQ-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'}

Analyze (3-chloro-4-phenoxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
[4-(3-chlorophenoxy)-3-methoxyphenyl]boronic acid
CID 66601935
azane;1-chloro-2-phenoxybenzene
CID 68980819
1,2,3,4-tetrachloro-5-phenoxybenzene
CID 23274708
N-[(3-chloro-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54038698
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
boric acid;phenoxybenzene
CID 66799508
2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
CID 138393559
[3-(3-chlorophenoxy)phenyl]boronic acid
CID 163253662
S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
CID 12806991
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
CID 162491628

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-phenoxyphenyl)boronic acid?
The IUPAC name of (3-chloro-4-phenoxyphenyl)boronic acid (CID 131676875) is (3-chloro-4-phenoxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-phenoxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-phenoxyphenyl)boronic acid is OB(O)c1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of (3-chloro-4-phenoxyphenyl)boronic acid?
The InChIKey is NSOSFUNFMWAGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BClO3/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,15-16H.
What are the key properties of (3-chloro-4-phenoxyphenyl)boronic acid?
(3-chloro-4-phenoxyphenyl)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-chloro-4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 131676875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).