p-Tolunitrile
TL;DR: p-Tolunitrile (CAS 104-85-8) is a chemical compound with molecular formula C8H7N and molecular weight 117.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzonitrile
Also Known As: p-Tolunitrile, 4-METHYLBENZONITRILE, 4-Cyanotoluene, 4-Tolunitrile, p-Cyanotoluene
| Molecular Formula | C8H7N |
|---|---|
| Molecular Weight | 117.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 117.057846 |
| Heavy Atoms | 9 |
| Complexity | 123.0 |
| Melting Point | 29.5 °C |
| Boiling Point | 217.6 °C at 760 mmHg |
| Density | 0.9805 at 30.0 °C - Less dense than water; will float |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| Flash Point | 85.0 °C |
Chemical Identifiers
| CAS Number | 104-85-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C#N |
| InChIKey | VCZNNAKNUVJVGX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Tolunitrile (CAS 104-85-8), with molecular formula C8H7N and molecular weight 117.06 g/mol. IUPAC: 4-methylbenzonitrile.
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
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 117.06 g/mol.
Where can I buy p-Tolunitrile?
You can request a quote for p-Tolunitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Tolunitrile?
Yes, KEHONG BIO provides custom synthesis services for p-Tolunitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.