Isobutyronitrile
TL;DR: Isobutyronitrile (CAS 78-82-0) is a chemical compound with molecular formula C4H7N and molecular weight 69.057846 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylpropanenitrile
Also Known As: Isobutyronitrile, Isopropyl cyanide, 2-METHYLPROPANENITRILE, 2-Methylpropionitrile, Isopropylnitrile
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H7N |
| Molecular Weight | 69.057846 g/mol |
| XLogP | 0.5 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 69.057846 Da |
| Heavy Atoms | 5 |
| Complexity | 55.0 |
| Melting Point | -96.7 °F (EPA, 1998) |
| Boiling Point | 219 °F at 760 mmHg (EPA, 1998) |
| Density | 0.733 to 0.7608 at 68 to 86 °F (EPA, 1998) |
| Flash Point | 47 °F (EPA, 1998) |
| Vapor Pressure | 100 mmHg at 130 °F (NIOSH, 2024) |
| Refractive Index | Index of refraction: 1.3713 @ 25 °C/D |
| Solubility | Slight (NIOSH, 2024) |
| SMILES | CC(C)C#N |
| InChIKey | LRDFRRGEGBBSRN-UHFFFAOYSA-N |
Product Description
Applications: Isobutyronitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobutyronitrile (CAS 78-82-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, Isobutyronitrile (CAS 78-82-0) has the molecular formula C4H7N and a molecular weight of 69.06 g/mol. Reported properties include a density of 0.733 to 0.7608 at 68 to 86 °F (EPA, 1998) g/cm³, a solubility: Slight (NIOSH, 2024). It is also known as Isobutyronitrile and Isopropyl cyanide.
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 Isobutyronitrile
Property Insights of Isobutyronitrile
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyronitrile. With a topological polar surface area (TPSA) of 23.8 Ų, Isobutyronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyronitrile 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 Isobutyronitrile?
The CAS number of Isobutyronitrile is 78-82-0.
What is the molecular formula of Isobutyronitrile?
The molecular formula of Isobutyronitrile is C4H7N.
What is the molecular weight of Isobutyronitrile?
The molecular weight of Isobutyronitrile is 69.057846 g/mol.
What are the applications of Isobutyronitrile?
Isobutyronitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as polymer chemistry and functional materials synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobutyronitrile (CAS 78-82-0) with...
Where can I buy Isobutyronitrile?
You can request a quote for Isobutyronitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobutyronitrile?
Yes, CoreyChem provides custom synthesis services for Isobutyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.