2,4-Tolylene diisothiocyanate
TL;DR: 2,4-Tolylene diisothiocyanate (CAS 4891-66-1) is a chemical compound with molecular formula C9H6N2S2 and molecular weight 206.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4-diisothiocyanato-1-methylbenzene
Also Known As: 2,4-Tolylene diisothiocyanate, toluene 2,4-diisothiocyanate, 2,4-diisothiocyanato-1-methylbenzene, Tolylene-2,4-diisothiocyanate, 2,4-Toluene diisothiocyanate
| Molecular Formula | C9H6N2S2 |
|---|---|
| Molecular Weight | 206.00 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 205.99724 |
| Heavy Atoms | 13 |
| Complexity | 265.0 |
Chemical Identifiers
| CAS Number | 4891-66-1 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=S)N=C=S |
| InChIKey | NNMVCFPMIBOZCL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4-Tolylene diisothiocyanate (CAS 4891-66-1), with molecular formula C9H6N2S2 and molecular weight 206.00 g/mol. IUPAC: 2,4-diisothiocyanato-1-methylbenzene.
Chemical Property Profile of 2,4-Tolylene diisothiocyanate
Property Insights of 2,4-Tolylene diisothiocyanate
The XLogP value of 5.1 indicates that 2,4-Tolylene 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 2,4-Tolylene diisothiocyanate. Following Lipinski's Rule of Five, 2,4-Tolylene diisothiocyanate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2,4-Tolylene diisothiocyanate?
The CAS number of 2,4-Tolylene diisothiocyanate is 4891-66-1.
What is the molecular formula of 2,4-Tolylene diisothiocyanate?
The molecular formula of 2,4-Tolylene diisothiocyanate is C9H6N2S2.
What is the molecular weight of 2,4-Tolylene diisothiocyanate?
The molecular weight of 2,4-Tolylene diisothiocyanate is 206.00 g/mol.
Where can I buy 2,4-Tolylene diisothiocyanate?
You can request a quote for 2,4-Tolylene diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4-Tolylene diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,4-Tolylene diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.