1-Ethynyl-2,4-dinitro-benzene
TL;DR: 1-Ethynyl-2,4-dinitro-benzene (CAS 18436-61-8) is a chemical compound with molecular formula C8H4N2O4 and molecular weight 192.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethynyl-2,4-dinitrobenzene
Also Known As: 1-ethynyl-2,4-dinitrobenzene, 1-Ethynyl-2,4-dinitro-benzene, Benzene,1-ethynyl-2,4-dinitro-, BAS 00116449, RefChem:230428
| Molecular Formula | C8H4N2O4 |
|---|---|
| Molecular Weight | 192.02 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 91.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 192.0171 |
| Heavy Atoms | 14 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 18436-61-8 |
|---|---|
| SMILES | C#CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | HYLBEERDNJMUIY-UHFFFAOYSA-N |
Product Overview
1-Ethynyl-2,4-dinitro-benzene (CAS 18436-61-8), with molecular formula C8H4N2O4 and molecular weight 192.02 g/mol. IUPAC: 1-ethynyl-2,4-dinitrobenzene.
Chemical Property Profile of 1-Ethynyl-2,4-dinitro-benzene
Property Insights of 1-Ethynyl-2,4-dinitro-benzene
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Ethynyl-2,4-dinitro-benzene. The TPSA of 91.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Ethynyl-2,4-dinitro-benzene. Following Lipinski's Rule of Five, 1-Ethynyl-2,4-dinitro-benzene 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 1-Ethynyl-2,4-dinitro-benzene?
The CAS number of 1-Ethynyl-2,4-dinitro-benzene is 18436-61-8.
What is the molecular formula of 1-Ethynyl-2,4-dinitro-benzene?
The molecular formula of 1-Ethynyl-2,4-dinitro-benzene is C8H4N2O4.
What is the molecular weight of 1-Ethynyl-2,4-dinitro-benzene?
The molecular weight of 1-Ethynyl-2,4-dinitro-benzene is 192.02 g/mol.
Where can I buy 1-Ethynyl-2,4-dinitro-benzene?
You can request a quote for 1-Ethynyl-2,4-dinitro-benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Ethynyl-2,4-dinitro-benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Ethynyl-2,4-dinitro-benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.