3-硝基苯硼酸
TL;DR: 3-硝基苯硼酸 (CAS 13331-27-6) is a chemical compound with molecular formula C6H6BNO4 and molecular weight 167.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-硝基苯硼酸
(3-nitrophenyl)boronic acid
Also Known As: 3-nitrophenylboronic acid, 3-Nitrobenzeneboronic acid, (3-nitrophenyl)boronic acid, m-Nitrophenylboronic acid, Boronic acid, (3-nitrophenyl)-
| Molecular Formula | C6H6BNO4 |
|---|---|
| Molecular Weight | 167.04 g/mol |
| LogP | -0.73 |
| Topological Polar Surface Area | 86.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.03899 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 13331-27-6 |
|---|---|
| SMILES | B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O |
| InChIKey | ZNRGSYUVFVNSAW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-硝基苯硼酸 (CAS 13331-27-6), with molecular formula C6H6BNO4 and molecular weight 167.04 g/mol. IUPAC: (3-nitrophenyl)boronic acid.
Chemical Property Profile of 3-硝基苯硼酸
Property Insights of 3-硝基苯硼酸
The XLogP value of -0.73 indicates that 3-硝基苯硼酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 86.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-硝基苯硼酸. Following Lipinski's Rule of Five, 3-硝基苯硼酸 has 2 hydrogen bond donor(s) and 4 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-硝基苯硼酸?
The CAS number of 3-硝基苯硼酸 is 13331-27-6.
What is the molecular formula of 3-硝基苯硼酸?
The molecular formula of 3-硝基苯硼酸 is C6H6BNO4.
What is the molecular weight of 3-硝基苯硼酸?
The molecular weight of 3-硝基苯硼酸 is 167.04 g/mol.
Where can I buy 3-硝基苯硼酸?
You can request a quote for 3-硝基苯硼酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-硝基苯硼酸?
Yes, KEHONG BIO provides custom synthesis services for 3-硝基苯硼酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.