m-Phenylenediisothiocyanate
TL;DR: m-Phenylenediisothiocyanate (CAS 3125-77-7) 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.
1,3-diisothiocyanatobenzene
Also Known As: 1,3-diisothiocyanatobenzene, 1,3-Phenylene diisothiocyanate, m-Phenylenediisothiocyanate, 1,3-phenylenediisothiocyanate, ISOTHIOCYANIC ACID, m-PHENYLENE ESTER
| Molecular Formula | C8H4N2S2 |
|---|---|
| Molecular Weight | 191.98 g/mol |
| LogP | 4.8 |
| 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 | 215.0 |
Chemical Identifiers
| CAS Number | 3125-77-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N=C=S)N=C=S |
| InChIKey | BOLANQNHTGVOMY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
m-Phenylenediisothiocyanate (CAS 3125-77-7), with molecular formula C8H4N2S2 and molecular weight 191.98 g/mol. IUPAC: 1,3-diisothiocyanatobenzene.
Chemical Property Profile of m-Phenylenediisothiocyanate
Property Insights of m-Phenylenediisothiocyanate
The XLogP value of 4.8 indicates that m-Phenylenediisothiocyanate 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 m-Phenylenediisothiocyanate. Following Lipinski's Rule of Five, m-Phenylenediisothiocyanate 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 m-Phenylenediisothiocyanate?
The CAS number of m-Phenylenediisothiocyanate is 3125-77-7.
What is the molecular formula of m-Phenylenediisothiocyanate?
The molecular formula of m-Phenylenediisothiocyanate is C8H4N2S2.
What is the molecular weight of m-Phenylenediisothiocyanate?
The molecular weight of m-Phenylenediisothiocyanate is 191.98 g/mol.
Where can I buy m-Phenylenediisothiocyanate?
You can request a quote for m-Phenylenediisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for m-Phenylenediisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for m-Phenylenediisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.