2-氯-6-氟苯乙腈
TL;DR: 2-氯-6-氟苯乙腈 (CAS 231291-18-2) is a chemical compound with molecular formula C8H5ClFN and molecular weight 169.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-氯-6-氟苯乙腈
2-(2-chloro-6-fluorophenyl)acetonitrile
Also Known As: 2-Chloro-6-fluorophenylacetonitrile, 2-Chloro-6-fluorobenzyl cyanide, 2-(2-chloro-6-fluorophenyl)acetonitrile, (2-chloro-6-fluorophenyl)acetonitrile, 2-chloro-6-fluorobenzylcyanide
| Molecular Formula | C8H5ClFN |
|---|---|
| Molecular Weight | 169.01 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 169.00946 |
| Heavy Atoms | 11 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 231291-18-2 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)CC#N)F |
| InChIKey | ZGSAFMIRVLOISC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-氯-6-氟苯乙腈 (CAS 231291-18-2), with molecular formula C8H5ClFN and molecular weight 169.01 g/mol. IUPAC: 2-(2-chloro-6-fluorophenyl)acetonitrile.
Chemical Property Profile of 2-氯-6-氟苯乙腈
Property Insights of 2-氯-6-氟苯乙腈
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-氯-6-氟苯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 2-氯-6-氟苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-氯-6-氟苯乙腈 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 2-氯-6-氟苯乙腈?
The CAS number of 2-氯-6-氟苯乙腈 is 231291-18-2.
What is the molecular formula of 2-氯-6-氟苯乙腈?
The molecular formula of 2-氯-6-氟苯乙腈 is C8H5ClFN.
What is the molecular weight of 2-氯-6-氟苯乙腈?
The molecular weight of 2-氯-6-氟苯乙腈 is 169.01 g/mol.
Where can I buy 2-氯-6-氟苯乙腈?
You can request a quote for 2-氯-6-氟苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-氯-6-氟苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 2-氯-6-氟苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.