Benzonitrile
TL;DR: Benzonitrile (CAS 100-47-0) is a chemical compound with molecular formula C7H5N and molecular weight 103.0422 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzonitrile
Also Known As: BENZONITRILE, Phenyl cyanide, Cyanobenzene, Benzenenitrile, Benzoic acid nitrile
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H5N |
| Molecular Weight | 103.0422 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 103.0422 Da |
| Heavy Atoms | 8 |
| Complexity | 103.0 |
| Melting Point | 9 °F (NTP, 1992) |
| Boiling Point | 375.3 °F at 760 mmHg (NTP, 1992) |
| Density | 1.01 at 77 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 161 °F (NTP, 1992) |
| Vapor Pressure | 1 mmHg at 82.8 °F ; 5 mmHg at 131.5 °F; 10 mmHg at 156.6 °F (NTP, 1992) |
| Refractive Index | Index of refraction: 1.5289 at 20 °C/D |
| Solubility | 1 to 5 mg/mL at 73 °F (NTP, 1992) |
| SMILES | C1=CC=C(C=C1)C#N |
| InChIKey | JFDZBHWFFUWGJE-UHFFFAOYSA-N |
Product Description
Applications: Benzonitrile 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 Benzonitrile (CAS 100-47-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Benzonitrile (CAS 100-47-0) is a heterocyclic building block with the molecular formula C7H5N and a molecular weight of 103.04 g/mol. Key physical properties include a density of 1.01 at 77 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: 1 to 5 mg/mL at 73 °F (NTP, 1992). It is also known as BENZONITRILE and Phenyl cyanide.
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 Benzonitrile
Property Insights of Benzonitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, Benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzonitrile 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 Benzonitrile?
The CAS number of Benzonitrile is 100-47-0.
What is the molecular formula of Benzonitrile?
The molecular formula of Benzonitrile is C7H5N.
What is the molecular weight of Benzonitrile?
The molecular weight of Benzonitrile is 103.0422 g/mol.
What are the applications of Benzonitrile?
Benzonitrile 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 Benzonitrile (CAS...
Where can I buy Benzonitrile?
You can request a quote for Benzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzonitrile?
Yes, CoreyChem provides custom synthesis services for Benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.