Phthalonitrile
TL;DR: Phthalonitrile (CAS 91-15-6) is a chemical compound with molecular formula C8H4N2 and molecular weight 128.03745 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzene-1,2-dicarbonitrile
Also Known As: Phthalonitrile, 1,2-Dicyanobenzene, Phthalodinitrile, o-Phthalodinitrile, o-Dicyanobenzene
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H4N2 |
| Molecular Weight | 128.03745 g/mol |
| XLogP | 1.0 |
| Topological Polar Surface Area (TPSA) | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 128.03745 Da |
| Heavy Atoms | 10 |
| Complexity | 178.0 |
| Melting Point | 138 °C |
| Boiling Point | 304.5 °C |
| Density | 1.238 g/cu cm |
| Flash Point | 162 °C |
| Vapor Pressure | 0.00569 [mmHg] |
| Solubility | Soluble in alcohol and ether |
| SMILES | C1=CC=C(C(=C1)C#N)C#N |
| InChIKey | XQZYPMVTSDWCCE-UHFFFAOYSA-N |
Product Description
Applications: Phthalonitrile is used in complex organic molecule assembly across discovery and process chemistry, as well as dye and pigment synthesis and coloration chemistry. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Phthalonitrile (CAS 91-15-6) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Phthalonitrile (CAS 91-15-6) is a organic building block with the molecular formula C8H4N2 and a molecular weight of 128.04 g/mol. Key physical properties include a density of 1.238 g/cu cm g/cm³, a solubility: Soluble in alcohol and ether. It is also known as Phthalonitrile and 1,2-Dicyanobenzene.
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 Phthalonitrile
Property Insights of Phthalonitrile
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phthalonitrile. With a topological polar surface area (TPSA) of 47.6 Ų, Phthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phthalonitrile has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Phthalonitrile?
The CAS number of Phthalonitrile is 91-15-6.
What is the molecular formula of Phthalonitrile?
The molecular formula of Phthalonitrile is C8H4N2.
What is the molecular weight of Phthalonitrile?
The molecular weight of Phthalonitrile is 128.03745 g/mol.
What are the applications of Phthalonitrile?
Phthalonitrile is used in complex organic molecule assembly across discovery and process chemistry, as well as dye and pigment synthesis and coloration chemistry. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Phthalonitrile (CAS 91-15-6) with custom...
Where can I buy Phthalonitrile?
You can request a quote for Phthalonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Phthalonitrile?
Yes, CoreyChem provides custom synthesis services for Phthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.