2-Chlorobutyronitrile
TL;DR: 2-Chlorobutyronitrile (CAS 4158-37-6) is a chemical compound with molecular formula C4H6ClN and molecular weight 103.018875 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-chlorobutanenitrile
Also Known As: 2-chlorobutanenitrile, 2-Chlorobutyronitrile, chlorobutyronitrile, 2-chlorbutyronitrile, 2-chloro-butyronitrile
Application Areas
Top 5 of 12 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H6ClN |
| Molecular Weight | 103.018875 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 103.018875 Da |
| Heavy Atoms | 6 |
| Complexity | 70.0 |
| Boiling Point | 374 °F at 760 mmHg (USCG, 1999) |
| Density | 1.22 at 68 °F (USCG, 1999) - Denser than water; will sink |
| SMILES | CCC(C#N)Cl |
| InChIKey | WTDNWEITCUMXGW-UHFFFAOYSA-N |
Chemical Property Profile of 2-Chlorobutyronitrile
Property Insights of 2-Chlorobutyronitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chlorobutyronitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2-Chlorobutyronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chlorobutyronitrile 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
What is the CAS number of 2-Chlorobutyronitrile?
The CAS number of 2-Chlorobutyronitrile is 4158-37-6.
What is the molecular formula of 2-Chlorobutyronitrile?
The molecular formula of 2-Chlorobutyronitrile is C4H6ClN.
What is the molecular weight of 2-Chlorobutyronitrile?
The molecular weight of 2-Chlorobutyronitrile is 103.018875 g/mol.
Where can I buy 2-Chlorobutyronitrile?
You can request a quote for 2-Chlorobutyronitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chlorobutyronitrile?
Yes, CoreyChem provides custom synthesis services for 2-Chlorobutyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.