3-Cyanomethylphenylboronic acid
TL;DR: 3-Cyanomethylphenylboronic acid (CAS 220616-39-7) is a chemical compound with molecular formula C8H8BNO2 and molecular weight 161.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(cyanomethyl)phenyl]boronic acid
Also Known As: 3-Cyanomethylphenylboronic acid, (3-(Cyanomethyl)phenyl)boronic acid, null, 3-(cyanomethyl)phenylboronic acid, [3-(cyanomethyl)phenyl]boronic Acid
| Molecular Formula | C8H8BNO2 |
|---|---|
| Molecular Weight | 161.06 g/mol |
| LogP | -0.56752 |
| Topological Polar Surface Area | 64.25 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 161.0648 |
| Heavy Atoms | 12 |
| Complexity | 306.17133 |
Chemical Identifiers
| CAS Number | 220616-39-7 |
|---|---|
| SMILES | B(C1=CC(=CC=C1)CC#N)(O)O |
Product Overview
3-Cyanomethylphenylboronic acid (CAS 220616-39-7), with molecular formula C8H8BNO2 and molecular weight 161.06 g/mol. IUPAC: [3-(cyanomethyl)phenyl]boronic acid.
Chemical Property Profile of 3-Cyanomethylphenylboronic acid
Property Insights of 3-Cyanomethylphenylboronic acid
The XLogP value of -0.56752 indicates that 3-Cyanomethylphenylboronic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 64.25 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Cyanomethylphenylboronic acid. Following Lipinski's Rule of Five, 3-Cyanomethylphenylboronic acid has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Cyanomethylphenylboronic acid?
The CAS number of 3-Cyanomethylphenylboronic acid is 220616-39-7.
What is the molecular formula of 3-Cyanomethylphenylboronic acid?
The molecular formula of 3-Cyanomethylphenylboronic acid is C8H8BNO2.
What is the molecular weight of 3-Cyanomethylphenylboronic acid?
The molecular weight of 3-Cyanomethylphenylboronic acid is 161.06 g/mol.
Where can I buy 3-Cyanomethylphenylboronic acid?
You can request a quote for 3-Cyanomethylphenylboronic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyanomethylphenylboronic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyanomethylphenylboronic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.