4-硝基-1,2-苯二甲腈
TL;DR: 4-硝基-1,2-苯二甲腈 (CAS 31643-49-9) is a chemical compound with molecular formula C8H3N3O2 and molecular weight 173.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-硝基-1,2-苯二甲腈
4-nitrobenzene-1,2-dicarbonitrile
Also Known As: 4-Nitrophthalonitrile, 4-nitrobenzene-1,2-dicarbonitrile, 5-Nitrobenzene-1,2-dicarbonitrile, 3,4-Dicyanonitrobenzene, null
| Molecular Formula | C8H3N3O2 |
|---|---|
| Molecular Weight | 173.02 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 93.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 173.02252 |
| Heavy Atoms | 13 |
| Complexity | 302.0 |
Chemical Identifiers
| CAS Number | 31643-49-9 |
|---|---|
| SMILES | C1=CC(=C(C=C1[N+](=O)[O-])C#N)C#N |
| InChIKey | NTZMSBAAHBICLE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-硝基-1,2-苯二甲腈 (CAS 31643-49-9), with molecular formula C8H3N3O2 and molecular weight 173.02 g/mol. IUPAC: 4-nitrobenzene-1,2-dicarbonitrile.
Chemical Property Profile of 4-硝基-1,2-苯二甲腈
Property Insights of 4-硝基-1,2-苯二甲腈
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-硝基-1,2-苯二甲腈. The TPSA of 93.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-硝基-1,2-苯二甲腈. Following Lipinski's Rule of Five, 4-硝基-1,2-苯二甲腈 has 0 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 4-硝基-1,2-苯二甲腈?
The CAS number of 4-硝基-1,2-苯二甲腈 is 31643-49-9.
What is the molecular formula of 4-硝基-1,2-苯二甲腈?
The molecular formula of 4-硝基-1,2-苯二甲腈 is C8H3N3O2.
What is the molecular weight of 4-硝基-1,2-苯二甲腈?
The molecular weight of 4-硝基-1,2-苯二甲腈 is 173.02 g/mol.
Where can I buy 4-硝基-1,2-苯二甲腈?
You can request a quote for 4-硝基-1,2-苯二甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-硝基-1,2-苯二甲腈?
Yes, KEHONG BIO provides custom synthesis services for 4-硝基-1,2-苯二甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.