3-Chloro-2-methylpropionitrile
TL;DR: 3-Chloro-2-methylpropionitrile (CAS 7659-45-2) 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-chloro-2-methylpropanenitrile
Also Known As: 3-Chloro-2-methylpropionitrile, 3-chloro-2-methylpropanenitrile, 3-chloro-2-methyl-propionitrile, 3-Chloro-2-methylpropiononitrile, 3-chloro-2-methyl-propanenitrile
| Molecular Formula | C4H6ClN |
|---|---|
| Molecular Weight | 103.02 g/mol |
| LogP | 1.1 |
| 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 | 7659-45-2 |
|---|---|
| SMILES | CC(CCl)C#N |
| InChIKey | XXZVBSPSFVERCB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-2-methylpropionitrile (CAS 7659-45-2), with molecular formula C4H6ClN and molecular weight 103.02 g/mol. IUPAC: 3-chloro-2-methylpropanenitrile.
Chemical Property Profile of 3-Chloro-2-methylpropionitrile
Property Insights of 3-Chloro-2-methylpropionitrile
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-2-methylpropionitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Chloro-2-methylpropionitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-2-methylpropionitrile 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-Chloro-2-methylpropionitrile?
The CAS number of 3-Chloro-2-methylpropionitrile is 7659-45-2.
What is the molecular formula of 3-Chloro-2-methylpropionitrile?
The molecular formula of 3-Chloro-2-methylpropionitrile is C4H6ClN.
What is the molecular weight of 3-Chloro-2-methylpropionitrile?
The molecular weight of 3-Chloro-2-methylpropionitrile is 103.02 g/mol.
Where can I buy 3-Chloro-2-methylpropionitrile?
You can request a quote for 3-Chloro-2-methylpropionitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-2-methylpropionitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-2-methylpropionitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.