3-Chloro-4-(trifluoromethoxy)benzonitrile
TL;DR: 3-Chloro-4-(trifluoromethoxy)benzonitrile (CAS 129604-26-8) is a chemical compound with molecular formula C8H3ClF3NO and molecular weight 220.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-4-(trifluoromethoxy)benzonitrile
Also Known As: 3-chloro-4-(trifluoromethoxy)benzonitrile, 2-chloro-3,6-difluorobenzylbromide, 3-Chloro-4-trifluoromethoxybenzonitrile, 3-Chloro-4-trifluoromethoxy-benzonitrile, 5496AA
| Molecular Formula | C8H3ClF3NO |
|---|---|
| Molecular Weight | 220.99 g/mol |
| LogP | 3.11028 |
| Topological Polar Surface Area | 33.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.98552 |
| Heavy Atoms | 14 |
| Complexity | 383.15326 |
Chemical Identifiers
| CAS Number | 129604-26-8 |
|---|---|
| SMILES | C1=CC(=C(C=C1C#N)Cl)OC(F)(F)F |
Product Overview
3-Chloro-4-(trifluoromethoxy)benzonitrile (CAS 129604-26-8), with molecular formula C8H3ClF3NO and molecular weight 220.99 g/mol. IUPAC: 3-chloro-4-(trifluoromethoxy)benzonitrile.
Chemical Property Profile of 3-Chloro-4-(trifluoromethoxy)benzonitrile
Property Insights of 3-Chloro-4-(trifluoromethoxy)benzonitrile
The XLogP value of 3.11028 indicates that 3-Chloro-4-(trifluoromethoxy)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 33.02 Ų, 3-Chloro-4-(trifluoromethoxy)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-4-(trifluoromethoxy)benzonitrile 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 3-Chloro-4-(trifluoromethoxy)benzonitrile?
The CAS number of 3-Chloro-4-(trifluoromethoxy)benzonitrile is 129604-26-8.
What is the molecular formula of 3-Chloro-4-(trifluoromethoxy)benzonitrile?
The molecular formula of 3-Chloro-4-(trifluoromethoxy)benzonitrile is C8H3ClF3NO.
What is the molecular weight of 3-Chloro-4-(trifluoromethoxy)benzonitrile?
The molecular weight of 3-Chloro-4-(trifluoromethoxy)benzonitrile is 220.99 g/mol.
Where can I buy 3-Chloro-4-(trifluoromethoxy)benzonitrile?
You can request a quote for 3-Chloro-4-(trifluoromethoxy)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-4-(trifluoromethoxy)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-4-(trifluoromethoxy)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.