p-Tolylacetonitrile
TL;DR: p-Tolylacetonitrile (CAS 2947-61-7) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methylphenyl)acetonitrile
Also Known As: 4-Methylbenzyl cyanide, 4-Methylphenylacetonitrile, p-Tolylacetonitrile, p-Methylbenzyl cyanide, Benzeneacetonitrile, 4-methyl-
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 134.0 |
Chemical Identifiers
| CAS Number | 2947-61-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CC#N |
| InChIKey | RNHKXHKUKJXLAU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Tolylacetonitrile (CAS 2947-61-7), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 2-(4-methylphenyl)acetonitrile.
Chemical Property Profile of p-Tolylacetonitrile
Property Insights of p-Tolylacetonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for p-Tolylacetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, p-Tolylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Tolylacetonitrile 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-Tolylacetonitrile?
The CAS number of p-Tolylacetonitrile is 2947-61-7.
What is the molecular formula of p-Tolylacetonitrile?
The molecular formula of p-Tolylacetonitrile is C9H9N.
What is the molecular weight of p-Tolylacetonitrile?
The molecular weight of p-Tolylacetonitrile is 131.07 g/mol.
Where can I buy p-Tolylacetonitrile?
You can request a quote for p-Tolylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Tolylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for p-Tolylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.