4-(Trichloromethyl)benzonitrile
TL;DR: 4-(Trichloromethyl)benzonitrile (CAS 21908-16-7) is a chemical compound with molecular formula C8H4Cl3N and molecular weight 218.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(trichloromethyl)benzonitrile
Also Known As: 4-(trichloromethyl)benzonitrile, 4-TRICHLOROMETHYLBENZONITRILE, p-cyanobenzotrichloride, 4-Trichlormethyl-benzonitril, 4-Cyano-1-trichloromethylbenzene
| Molecular Formula | C8H4Cl3N |
|---|---|
| Molecular Weight | 218.94 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 218.94093 |
| Heavy Atoms | 12 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 21908-16-7 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)C(Cl)(Cl)Cl |
| InChIKey | KHBCTNHFESKSDC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Trichloromethyl)benzonitrile (CAS 21908-16-7), with molecular formula C8H4Cl3N and molecular weight 218.94 g/mol. IUPAC: 4-(trichloromethyl)benzonitrile.
Chemical Property Profile of 4-(Trichloromethyl)benzonitrile
Property Insights of 4-(Trichloromethyl)benzonitrile
The XLogP value of 3.3 indicates that 4-(Trichloromethyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 4-(Trichloromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Trichloromethyl)benzonitrile 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 4-(Trichloromethyl)benzonitrile?
The CAS number of 4-(Trichloromethyl)benzonitrile is 21908-16-7.
What is the molecular formula of 4-(Trichloromethyl)benzonitrile?
The molecular formula of 4-(Trichloromethyl)benzonitrile is C8H4Cl3N.
What is the molecular weight of 4-(Trichloromethyl)benzonitrile?
The molecular weight of 4-(Trichloromethyl)benzonitrile is 218.94 g/mol.
Where can I buy 4-(Trichloromethyl)benzonitrile?
You can request a quote for 4-(Trichloromethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Trichloromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Trichloromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.