1-(Chloroethynyl)-4-nitrobenzene
TL;DR: 1-(Chloroethynyl)-4-nitrobenzene (CAS 20264-91-9) is a chemical compound with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-chloroethynyl)-4-nitrobenzene
Also Known As: 1-(chloroethynyl)-4-nitrobenzene, Chloroethynyl-4-nitrobenzene, 1-Chloroethynyl-4-nitrobenzene, 1-(2-chloroethynyl)-4-nitrobenzene, 1-Nitro-4-(chloroethynyl)benzene
| Molecular Formula | C8H4ClNO2 |
|---|---|
| Molecular Weight | 180.99 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.99306 |
| Heavy Atoms | 12 |
| Complexity | 226.0 |
Chemical Identifiers
| CAS Number | 20264-91-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C#CCl)[N+](=O)[O-] |
| InChIKey | JFOSBBJUONAAFL-UHFFFAOYSA-N |
Product Overview
1-(Chloroethynyl)-4-nitrobenzene (CAS 20264-91-9), with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol. IUPAC: 1-(2-chloroethynyl)-4-nitrobenzene.
Chemical Property Profile of 1-(Chloroethynyl)-4-nitrobenzene
Property Insights of 1-(Chloroethynyl)-4-nitrobenzene
The XLogP value of 3.2 indicates that 1-(Chloroethynyl)-4-nitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 1-(Chloroethynyl)-4-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Chloroethynyl)-4-nitrobenzene has 0 hydrogen bond donor(s) and 2 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-(Chloroethynyl)-4-nitrobenzene?
The CAS number of 1-(Chloroethynyl)-4-nitrobenzene is 20264-91-9.
What is the molecular formula of 1-(Chloroethynyl)-4-nitrobenzene?
The molecular formula of 1-(Chloroethynyl)-4-nitrobenzene is C8H4ClNO2.
What is the molecular weight of 1-(Chloroethynyl)-4-nitrobenzene?
The molecular weight of 1-(Chloroethynyl)-4-nitrobenzene is 180.99 g/mol.
Where can I buy 1-(Chloroethynyl)-4-nitrobenzene?
You can request a quote for 1-(Chloroethynyl)-4-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Chloroethynyl)-4-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Chloroethynyl)-4-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.