2-Methylbenzonitrile
TL;DR: 2-Methylbenzonitrile (CAS 529-19-1) 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.
2-methylbenzonitrile
Also Known As: o-Tolunitrile, 2-METHYLBENZONITRILE, 2-Cyanotoluene, o-Toluonitrile, o-Cyanotoluene
| Molecular Formula | C8H7N |
|---|---|
| Molecular Weight | 117.06 g/mol |
| LogP | 2.2 |
| 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 | 131.0 |
| Melting Point | -13.5 °C |
| Boiling Point | 205.0 °C at 760 mmHg |
| Density | 0.9955 at 20.0 °C - Less dense than water; will float |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| Flash Point | 84.4 °C |
Chemical Identifiers
| CAS Number | 529-19-1 |
|---|---|
| SMILES | CC1=CC=CC=C1C#N |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylbenzonitrile (CAS 529-19-1), with molecular formula C8H7N and molecular weight 117.06 g/mol. IUPAC: 2-methylbenzonitrile.
Chemical Property Profile of 2-Methylbenzonitrile
Property Insights of 2-Methylbenzonitrile
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylbenzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2-Methylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylbenzonitrile 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 2-Methylbenzonitrile?
The CAS number of 2-Methylbenzonitrile is 529-19-1.
What is the molecular formula of 2-Methylbenzonitrile?
The molecular formula of 2-Methylbenzonitrile is C8H7N.
What is the molecular weight of 2-Methylbenzonitrile?
The molecular weight of 2-Methylbenzonitrile is 117.06 g/mol.
Where can I buy 2-Methylbenzonitrile?
You can request a quote for 2-Methylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.