2,3-Dimethylphenylisothiocyanate
TL;DR: 2,3-Dimethylphenylisothiocyanate (CAS 239087-07-1) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-2,3-dimethylbenzene
Also Known As: 2,3-Dimethylphenyl Isothiocyanate, 2,3-Dimethylphenylisothiocyanate, 1-Isothiocyanato-2,3-dimethylbenzene, Benzene,1-isothiocyanato-2,3-dimethyl-, 2,3-Xylyl isothiocyanate
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 172.0 |
Chemical Identifiers
| CAS Number | 239087-07-1 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)N=C=S)C |
| InChIKey | VASTZUGVKHOFPE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,3-Dimethylphenylisothiocyanate (CAS 239087-07-1), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-isothiocyanato-2,3-dimethylbenzene.
Chemical Property Profile of 2,3-Dimethylphenylisothiocyanate
Property Insights of 2,3-Dimethylphenylisothiocyanate
The XLogP value of 4.1 indicates that 2,3-Dimethylphenylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 2,3-Dimethylphenylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3-Dimethylphenylisothiocyanate 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 2,3-Dimethylphenylisothiocyanate?
The CAS number of 2,3-Dimethylphenylisothiocyanate is 239087-07-1.
What is the molecular formula of 2,3-Dimethylphenylisothiocyanate?
The molecular formula of 2,3-Dimethylphenylisothiocyanate is C9H9NS.
What is the molecular weight of 2,3-Dimethylphenylisothiocyanate?
The molecular weight of 2,3-Dimethylphenylisothiocyanate is 163.05 g/mol.
Where can I buy 2,3-Dimethylphenylisothiocyanate?
You can request a quote for 2,3-Dimethylphenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3-Dimethylphenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,3-Dimethylphenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.