2-Methylbenzonitrile
TL;DR: 2-Methylbenzonitrile (CAS 529-19-1) 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.
2-methylbenzonitrile
Also Known As: o-Tolunitrile, 2-METHYLBENZONITRILE, 2-Cyanotoluene, o-Toluonitrile, o-Cyanotoluene
Application Areas
Top 5 of 17 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7N |
| Molecular Weight | 117.057846 g/mol |
| XLogP | 2.2 |
| 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 | 131.0 |
| Melting Point | 7.7 °F (NTP, 1992) |
| Boiling Point | 401 °F at 760 mmHg (NTP, 1992) |
| Density | 0.9955 at 68 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 184 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 63 °F (NTP, 1992) |
| SMILES | CC1=CC=CC=C1C#N |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
Product Description
Applications: 2-Methylbenzonitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 2-Methylbenzonitrile (CAS 529-19-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
2-Methylbenzonitrile (CAS 529-19-1) 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 0.9955 at 68 °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 o-Tolunitrile and 2-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 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
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 117.057846 g/mol.
What are the applications of 2-Methylbenzonitrile?
2-Methylbenzonitrile is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 2-Methylbenzonitrile (CAS...
Where can I buy 2-Methylbenzonitrile?
You can request a quote for 2-Methylbenzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Methylbenzonitrile?
Yes, CoreyChem provides custom synthesis services for 2-Methylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.