3-Chlorobutanenitrile
TL;DR: 3-Chlorobutanenitrile (CAS 53778-71-5) is a chemical compound with molecular formula C4H6ClN and molecular weight 103.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobutanenitrile
Also Known As: 3-chlorobutanenitrile, 3-Chlorobutyronitrile, Butanenitrile,3-chloro-, 3-chloro-butyronitrile, Butanenitrile,3-chloro
| Molecular Formula | C4H6ClN |
|---|---|
| Molecular Weight | 103.02 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 103.018875 |
| Heavy Atoms | 6 |
| Complexity | 70.0 |
Chemical Identifiers
| CAS Number | 53778-71-5 |
|---|---|
| SMILES | CC(CC#N)Cl |
| InChIKey | USFXKDONTUYBAU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chlorobutanenitrile (CAS 53778-71-5), with molecular formula C4H6ClN and molecular weight 103.02 g/mol. IUPAC: 3-chlorobutanenitrile.
Chemical Property Profile of 3-Chlorobutanenitrile
Property Insights of 3-Chlorobutanenitrile
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorobutanenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Chlorobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobutanenitrile 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-Chlorobutanenitrile?
The CAS number of 3-Chlorobutanenitrile is 53778-71-5.
What is the molecular formula of 3-Chlorobutanenitrile?
The molecular formula of 3-Chlorobutanenitrile is C4H6ClN.
What is the molecular weight of 3-Chlorobutanenitrile?
The molecular weight of 3-Chlorobutanenitrile is 103.02 g/mol.
Where can I buy 3-Chlorobutanenitrile?
You can request a quote for 3-Chlorobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.