(4-chloro-3-methylphenyl)boronic acid

C7H8BClO2 — CID 3786632

IUPAC(4-chloro-3-methylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C7H8BClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKeyUZDPQDBLCJDUAX-UHFFFAOYSA-N
MW170.40 g/mol
LogP0.33
Rot. Bonds1

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

(4-chloro-3-methylphenyl)boronic acid (PubChem CID 3786632) has the molecular formula C7H8BClO2 and a molecular weight of 170.40 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)boronic acid.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)boronic acid
PubChem CID3786632
Molecular FormulaC7H8BClO2
Molecular Weight170.40 g/mol
Exact Mass170.03
IUPAC Name(4-chloro-3-methylphenyl)boronic acid
SMILESCc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C7H8BClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKeyUZDPQDBLCJDUAX-UHFFFAOYSA-N
XLogP0.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chloro-3-methylphenyl)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

2-Chlorotoluene
CID 7238
2-Chlorostyrene
CID 14906
2,6-Dichlorotoluene
CID 8368
Chloro-p-xylene
CID 32883
3-Chloro-4-methylphenylboronic acid
CID 3854610
2-Chloro-6-fluorotoluene
CID 9933
1-Chloro-2-ethylbenzene
CID 6995
2,6-Dichloroethylbenzene
CID 520631
2-Chloro-4-iodotoluene
CID 2801329
[(E)-Ethene-1,2-Diylbis(3-Chloro-4,1-Phenylene)]diboronic Acid
CID 131633024
[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid
CID 131633025
Benzene, 1-chloro-2-(1-methylethyl)-
CID 16377

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)boronic acid?
The IUPAC name of (4-chloro-3-methylphenyl)boronic acid (CID 3786632) is (4-chloro-3-methylphenyl)boronic acid.
What is the SMILES notation for (4-chloro-3-methylphenyl)boronic acid?
The canonical SMILES for (4-chloro-3-methylphenyl)boronic acid is Cc1cc(B(O)O)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)boronic acid?
The InChIKey is UZDPQDBLCJDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3.
What are the key properties of (4-chloro-3-methylphenyl)boronic acid?
(4-chloro-3-methylphenyl)boronic acid has a molecular weight of 170.40 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)boronic acid is sourced from PubChem (CID 3786632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).