1-Ethynyl-3-fluorobenzene
TL;DR: 1-Ethynyl-3-fluorobenzene (CAS 2561-17-3) is a chemical compound with molecular formula C8H5F and molecular weight 120.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethynyl-3-fluorobenzene
Also Known As: 3-Fluorophenylacetylene, 1-Ethynyl-3-fluorobenzene, 3'-fluorophenyl acetylene, 1-ethynyl-3-fluoro-benzene, 3-Fluorophenylethyne
| Molecular Formula | C8H5F |
|---|---|
| Molecular Weight | 120.04 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 120.03753 |
| Heavy Atoms | 9 |
| Complexity | 131.0 |
Chemical Identifiers
| CAS Number | 2561-17-3 |
|---|---|
| SMILES | C#CC1=CC(=CC=C1)F |
| InChIKey | PTRUTZFCVFUTMW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Ethynyl-3-fluorobenzene (CAS 2561-17-3), with molecular formula C8H5F and molecular weight 120.04 g/mol. IUPAC: 1-ethynyl-3-fluorobenzene.
Chemical Property Profile of 1-Ethynyl-3-fluorobenzene
Property Insights of 1-Ethynyl-3-fluorobenzene
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Ethynyl-3-fluorobenzene. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Ethynyl-3-fluorobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Ethynyl-3-fluorobenzene has 0 hydrogen bond donor(s) and 1 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-3-fluorobenzene?
The CAS number of 1-Ethynyl-3-fluorobenzene is 2561-17-3.
What is the molecular formula of 1-Ethynyl-3-fluorobenzene?
The molecular formula of 1-Ethynyl-3-fluorobenzene is C8H5F.
What is the molecular weight of 1-Ethynyl-3-fluorobenzene?
The molecular weight of 1-Ethynyl-3-fluorobenzene is 120.04 g/mol.
Where can I buy 1-Ethynyl-3-fluorobenzene?
You can request a quote for 1-Ethynyl-3-fluorobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Ethynyl-3-fluorobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Ethynyl-3-fluorobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.