3-Chloropropionitrile
TL;DR: 3-Chloropropionitrile (CAS 542-76-7) is a chemical compound with molecular formula C3H4ClN and molecular weight 89.00323 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-chloropropanenitrile
Also Known As: 3-Chloropropionitrile, 3-Chloropropanenitrile, 3-Chloropropiononitrile, 3-Chlorpropannitril, Propanenitrile, 3-chloro-
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H4ClN |
| Molecular Weight | 89.00323 g/mol |
| XLogP | 0.2 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 89.00323 Da |
| Heavy Atoms | 5 |
| Complexity | 51.0 |
| Melting Point | -60 °F (EPA, 1998) |
| Boiling Point | 347 to 349 °F at 760 mmHg (EPA, 1998) |
| Density | 1.1573 at 68 °F (EPA, 1998) - Denser than water; will sink |
| Flash Point | 168 °F (EPA, 1998) |
| Vapor Pressure | 5 mmHg at 114.8 °F (EPA, 1998) |
| Refractive Index | INDEX OF REFRACTION: 1.4341 @ 25 °C/D |
| Solubility | MISCIBLE WITH ACETONE, BENZENE, CARBON TETRACHLORIDE, ALC, ETHER |
| SMILES | C(CCl)C#N |
| InChIKey | GNHMRTZZNHZDDM-UHFFFAOYSA-N |
Product Description
Applications: 3-Chloropropionitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
3-Chloropropionitrile (CAS 542-76-7) is a heterocyclic building block with the molecular formula C3H4ClN and a molecular weight of 89 g/mol. Key physical properties include a density of 1.1573 at 68 °F (EPA, 1998) - Denser than water; will sink g/cm³, a solubility: MISCIBLE WITH ACETONE, BENZENE, CARBON TETRACHLORIDE, ALC, ETHER. Synonyms include 3-Chloropropionitrile and 3-Chloropropanenitrile.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 89.00323 g/mol.
What are the applications of 3-Chloropropionitrile?
3-Chloropropionitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 3-Chloropropionitrile?
You can request a quote for 3-Chloropropionitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Chloropropionitrile?
Yes, CoreyChem provides custom synthesis services for 3-Chloropropionitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.