邻苯二甲腈
TL;DR: 邻苯二甲腈 (CAS 91-15-6) is a chemical compound with molecular formula C8H4N2 and molecular weight 128.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
邻苯二甲腈
benzene-1,2-dicarbonitrile
Also Known As: Phthalonitrile, 1,2-Dicyanobenzene, Phthalodinitrile, o-Phthalodinitrile, o-Dicyanobenzene
| Molecular Formula | C8H4N2 |
|---|---|
| Molecular Weight | 128.04 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 128.03745 |
| Heavy Atoms | 10 |
| Complexity | 178.0 |
| Melting Point | 138 °C |
| Boiling Point | 304.5 °C |
| Density | 1.238 g/cu cm |
| Solubility | Soluble in alcohol and ether |
| Flash Point | 162 °C |
| Vapor Pressure | 0.00569 [mmHg] |
Chemical Identifiers
| CAS Number | 91-15-6 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)C#N |
| InChIKey | XQZYPMVTSDWCCE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
邻苯二甲腈 (CAS 91-15-6), with molecular formula C8H4N2 and molecular weight 128.04 g/mol. IUPAC: benzene-1,2-dicarbonitrile.
Chemical Property Profile of 邻苯二甲腈
Property Insights of 邻苯二甲腈
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 邻苯二甲腈. With a topological polar surface area (TPSA) of 47.6 Ų, 邻苯二甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 邻苯二甲腈 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
Frequently Asked Questions
What is the CAS number of 邻苯二甲腈?
The CAS number of 邻苯二甲腈 is 91-15-6.
What is the molecular formula of 邻苯二甲腈?
The molecular formula of 邻苯二甲腈 is C8H4N2.
What is the molecular weight of 邻苯二甲腈?
The molecular weight of 邻苯二甲腈 is 128.04 g/mol.
Where can I buy 邻苯二甲腈?
You can request a quote for 邻苯二甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 邻苯二甲腈?
Yes, KEHONG BIO provides custom synthesis services for 邻苯二甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.