![3-Chlorobicyclo[2.2.2]octane-4-carbonitrile structure](/static/products/1195/1195-76-2.webp)
3-Chlorobicyclo[2.2.2]octane-4-carbonitrile
TL;DR: 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile (CAS 1195-76-2) is a chemical compound with molecular formula C9H12ClN and molecular weight 169.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chlorobicyclo[2.2.2]octane-1-carbonitrile
Also Known As: 3-chlorobicyclo[2.2.2]octane-4-carbonitrile, 2-CHLOROBICYCLO[2.2.2]OCTANE-1-CARBONITRILE
| Molecular Formula | C9H12ClN |
|---|---|
| Molecular Weight | 169.07 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 169.06583 |
| Heavy Atoms | 11 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 1195-76-2 |
|---|---|
| SMILES | C1CC2(CCC1CC2Cl)C#N |
| InChIKey | AMCAVUIFKCMUFR-UHFFFAOYSA-N |
Product Overview
3-Chlorobicyclo[2.2.2]octane-4-carbonitrile (CAS 1195-76-2), with molecular formula C9H12ClN and molecular weight 169.07 g/mol. IUPAC: 2-chlorobicyclo[2.2.2]octane-1-carbonitrile.
Chemical Property Profile of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile
Property Insights of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile 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 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile?
The CAS number of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile is 1195-76-2.
What is the molecular formula of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile?
The molecular formula of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile is C9H12ClN.
What is the molecular weight of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile?
The molecular weight of 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile is 169.07 g/mol.
Where can I buy 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile?
You can request a quote for 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorobicyclo[2.2.2]octane-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.