3-Chloropropionitrile
TL;DR: 3-Chloropropionitrile (CAS 542-76-7) is a chemical compound with molecular formula C3H4ClN and molecular weight 89.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloropropanenitrile
Also Known As: 3-Chloropropionitrile, 3-Chloropropanenitrile, 3-Chloropropiononitrile, 3-Chlorpropannitril, Propanenitrile, 3-chloro-
| Molecular Formula | C3H4ClN |
|---|---|
| Molecular Weight | 89.00 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 89.00323 |
| Heavy Atoms | 5 |
| Complexity | 51.0 |
| Melting Point | -51.1 °C |
| Boiling Point | 347 to 176.1 °C at 760 mmHg |
| Density | 1.1573 at 20.0 °C |
| Solubility | MISCIBLE WITH ACETONE, BENZENE, CARBON TETRACHLORIDE, ALC, ETHER |
| Flash Point | 75.6 °C |
| Vapor Pressure | 5 mmHg at 46.0 °C |
| Refractive Index | 1.4341 @ 25 °C |
Chemical Identifiers
| CAS Number | 542-76-7 |
|---|---|
| SMILES | C(CCl)C#N |
| InChIKey | GNHMRTZZNHZDDM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloropropionitrile (CAS 542-76-7), with molecular formula C3H4ClN and molecular weight 89.00 g/mol. IUPAC: 3-chloropropanenitrile.
Chemical Property Profile of 3-Chloropropionitrile
Property Insights of 3-Chloropropionitrile
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloropropionitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Chloropropionitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloropropionitrile 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-Chloropropionitrile?
The CAS number of 3-Chloropropionitrile is 542-76-7.
What is the molecular formula of 3-Chloropropionitrile?
The molecular formula of 3-Chloropropionitrile is C3H4ClN.
What is the molecular weight of 3-Chloropropionitrile?
The molecular weight of 3-Chloropropionitrile is 89.00 g/mol.
Where can I buy 3-Chloropropionitrile?
You can request a quote for 3-Chloropropionitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloropropionitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloropropionitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.