Benzonitrile, 4-chloro-3-nitro-
TL;DR: Benzonitrile, 4-chloro-3-nitro- (CAS 939-80-0) is a chemical compound with molecular formula C7H3ClN2O2 and molecular weight 181.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chloro-3-nitrobenzonitrile
Also Known As: 4-Chloro-3-nitrobenzonitrile, 3-Nitro-4-chlorobenzonitrile, 4-Chloro-3-nitro-benzonitrile, BENZONITRILE, 4-CHLORO-3-NITRO-, 4-Chlor-3-nitrobenzonitril
| Molecular Formula | C7H3ClN2O2 |
|---|---|
| Molecular Weight | 181.99 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 181.98831 |
| Heavy Atoms | 12 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 939-80-0 |
|---|---|
| SMILES | C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl |
| InChIKey | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzonitrile, 4-chloro-3-nitro- (CAS 939-80-0), with molecular formula C7H3ClN2O2 and molecular weight 181.99 g/mol. IUPAC: 4-chloro-3-nitrobenzonitrile.
Chemical Property Profile of Benzonitrile, 4-chloro-3-nitro-
Property Insights of Benzonitrile, 4-chloro-3-nitro-
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzonitrile, 4-chloro-3-nitro-. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzonitrile, 4-chloro-3-nitro-. Following Lipinski's Rule of Five, Benzonitrile, 4-chloro-3-nitro- has 0 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 Benzonitrile, 4-chloro-3-nitro-?
The CAS number of Benzonitrile, 4-chloro-3-nitro- is 939-80-0.
What is the molecular formula of Benzonitrile, 4-chloro-3-nitro-?
The molecular formula of Benzonitrile, 4-chloro-3-nitro- is C7H3ClN2O2.
What is the molecular weight of Benzonitrile, 4-chloro-3-nitro-?
The molecular weight of Benzonitrile, 4-chloro-3-nitro- is 181.99 g/mol.
Where can I buy Benzonitrile, 4-chloro-3-nitro-?
You can request a quote for Benzonitrile, 4-chloro-3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzonitrile, 4-chloro-3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzonitrile, 4-chloro-3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.