p-Tolunitrile
TL;DR: p-Tolunitrile (CAS 104-85-8) is a chemical compound with molecular formula C8H7N and molecular weight 117.057846 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-methylbenzonitrile
Also Known As: p-Tolunitrile, 4-METHYLBENZONITRILE, 4-Cyanotoluene, 4-Tolunitrile, p-Cyanotoluene
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7N |
| Molecular Weight | 117.057846 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 117.057846 Da |
| Heavy Atoms | 9 |
| Complexity | 123.0 |
| Melting Point | 85.1 °F (NTP, 1992) |
| Boiling Point | 423.7 °F at 760 mmHg (NTP, 1992) |
| Density | 0.9805 at 86 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 185 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| SMILES | CC1=CC=C(C=C1)C#N |
| InChIKey | VCZNNAKNUVJVGX-UHFFFAOYSA-N |
Product Description
Applications: p-Tolunitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies p-Tolunitrile (CAS 104-85-8) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
p-Tolunitrile (CAS 104-85-8) is a heterocyclic building block with the molecular formula C8H7N and a molecular weight of 117.06 g/mol. Key physical properties include a density of 0.9805 at 86 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: less than 1 mg/mL at 63 °F (NTP, 1992). It is also known as p-Tolunitrile and 4-METHYLBENZONITRILE.
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 p-Tolunitrile
Property Insights of p-Tolunitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Tolunitrile. With a topological polar surface area (TPSA) of 23.8 Ų, p-Tolunitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Tolunitrile 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 p-Tolunitrile?
The CAS number of p-Tolunitrile is 104-85-8.
What is the molecular formula of p-Tolunitrile?
The molecular formula of p-Tolunitrile is C8H7N.
What is the molecular weight of p-Tolunitrile?
The molecular weight of p-Tolunitrile is 117.057846 g/mol.
What are the applications of p-Tolunitrile?
p-Tolunitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as complex organic molecule assembly across discovery and process chemistry. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies p-Tolunitrile (CAS...
Where can I buy p-Tolunitrile?
You can request a quote for p-Tolunitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for p-Tolunitrile?
Yes, CoreyChem provides custom synthesis services for p-Tolunitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.