1-(Bromoethynyl)-2-nitrobenzene
TL;DR: 1-(Bromoethynyl)-2-nitrobenzene (CAS 401514-45-2) is a chemical compound with molecular formula C8H4BrNO2 and molecular weight 224.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-bromoethynyl)-2-nitrobenzene
Also Known As: 1-(bromoethynyl)-2-nitrobenzene, 1-(2-bromoethynyl)-2-nitrobenzene, 1-(2-Nitrophenyl)-2-bromoethyne, benzene, 1-(bromoethynyl)-2-nitro-, J1.658.184D
| Molecular Formula | C8H4BrNO2 |
|---|---|
| Molecular Weight | 224.94 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 | 224.94254 |
| Heavy Atoms | 12 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 401514-45-2 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#CBr)[N+](=O)[O-] |
| InChIKey | LRMWMXRDZNLVIO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(Bromoethynyl)-2-nitrobenzene (CAS 401514-45-2), with molecular formula C8H4BrNO2 and molecular weight 224.94 g/mol. IUPAC: 1-(2-bromoethynyl)-2-nitrobenzene.
Chemical Property Profile of 1-(Bromoethynyl)-2-nitrobenzene
Property Insights of 1-(Bromoethynyl)-2-nitrobenzene
The XLogP value of 3.2 indicates that 1-(Bromoethynyl)-2-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-(Bromoethynyl)-2-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Bromoethynyl)-2-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-(Bromoethynyl)-2-nitrobenzene?
The CAS number of 1-(Bromoethynyl)-2-nitrobenzene is 401514-45-2.
What is the molecular formula of 1-(Bromoethynyl)-2-nitrobenzene?
The molecular formula of 1-(Bromoethynyl)-2-nitrobenzene is C8H4BrNO2.
What is the molecular weight of 1-(Bromoethynyl)-2-nitrobenzene?
The molecular weight of 1-(Bromoethynyl)-2-nitrobenzene is 224.94 g/mol.
Where can I buy 1-(Bromoethynyl)-2-nitrobenzene?
You can request a quote for 1-(Bromoethynyl)-2-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Bromoethynyl)-2-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Bromoethynyl)-2-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.