2-Isocyanato-4-isothiocyanato-1-methylbenzene
TL;DR: 2-Isocyanato-4-isothiocyanato-1-methylbenzene (CAS 91037-86-4) is a chemical compound with molecular formula C9H6N2OS and molecular weight 190.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyanato-4-isothiocyanato-1-methylbenzene
Also Known As: toluene-2-isocyanate-4-isothiocyanate, 2-isocyanato-4-isothiocyanato-1-methylbenzene
| Molecular Formula | C9H6N2OS |
|---|---|
| Molecular Weight | 190.02 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 73.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 190.02008 |
| Heavy Atoms | 13 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 91037-86-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=S)N=C=O |
| InChIKey | HKWBUHMGDKKEGW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Isocyanato-4-isothiocyanato-1-methylbenzene (CAS 91037-86-4), with molecular formula C9H6N2OS and molecular weight 190.02 g/mol. IUPAC: 2-isocyanato-4-isothiocyanato-1-methylbenzene.
Chemical Property Profile of 2-Isocyanato-4-isothiocyanato-1-methylbenzene
Property Insights of 2-Isocyanato-4-isothiocyanato-1-methylbenzene
The XLogP value of 4.5 indicates that 2-Isocyanato-4-isothiocyanato-1-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Isocyanato-4-isothiocyanato-1-methylbenzene. Following Lipinski's Rule of Five, 2-Isocyanato-4-isothiocyanato-1-methylbenzene 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 2-Isocyanato-4-isothiocyanato-1-methylbenzene?
The CAS number of 2-Isocyanato-4-isothiocyanato-1-methylbenzene is 91037-86-4.
What is the molecular formula of 2-Isocyanato-4-isothiocyanato-1-methylbenzene?
The molecular formula of 2-Isocyanato-4-isothiocyanato-1-methylbenzene is C9H6N2OS.
What is the molecular weight of 2-Isocyanato-4-isothiocyanato-1-methylbenzene?
The molecular weight of 2-Isocyanato-4-isothiocyanato-1-methylbenzene is 190.02 g/mol.
Where can I buy 2-Isocyanato-4-isothiocyanato-1-methylbenzene?
You can request a quote for 2-Isocyanato-4-isothiocyanato-1-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyanato-4-isothiocyanato-1-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyanato-4-isothiocyanato-1-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.