p-Phenylene diisothiocyanate
TL;DR: p-Phenylene diisothiocyanate (CAS 4044-65-9) is a chemical compound with molecular formula C8H4N2S2 and molecular weight 191.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-diisothiocyanatobenzene
Also Known As: BITOSCANATE, 1,4-Diisothiocyanatobenzene, 1,4-Phenylene diisothiocyanate, Jonit, Bitoscanat
| Molecular Formula | C8H4N2S2 |
|---|---|
| Molecular Weight | 191.98 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 191.9816 |
| Heavy Atoms | 12 |
| Complexity | 205.0 |
| Melting Point | 132.2 °C |
| Solubility | Practically insoluble in water. Sol in alcohol, chloroform. |
| Vapor Pressure | 6.2X10-5 mm Hg at 25 °C /Estimated/ |
Chemical Identifiers
| CAS Number | 4044-65-9 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)N=C=S |
| InChIKey | OMWQUXGVXQELIX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Phenylene diisothiocyanate (CAS 4044-65-9), with molecular formula C8H4N2S2 and molecular weight 191.98 g/mol. IUPAC: 1,4-diisothiocyanatobenzene.
Chemical Property Profile of p-Phenylene diisothiocyanate
Property Insights of p-Phenylene diisothiocyanate
The XLogP value of 4.7 indicates that p-Phenylene diisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for p-Phenylene diisothiocyanate. Following Lipinski's Rule of Five, p-Phenylene diisothiocyanate has 0 hydrogen bond donor(s) and 4 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 p-Phenylene diisothiocyanate?
The CAS number of p-Phenylene diisothiocyanate is 4044-65-9.
What is the molecular formula of p-Phenylene diisothiocyanate?
The molecular formula of p-Phenylene diisothiocyanate is C8H4N2S2.
What is the molecular weight of p-Phenylene diisothiocyanate?
The molecular weight of p-Phenylene diisothiocyanate is 191.98 g/mol.
Where can I buy p-Phenylene diisothiocyanate?
You can request a quote for p-Phenylene diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Phenylene diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Phenylene diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.