4-Methoxy-2-methylphenyl isothiocyanate
TL;DR: 4-Methoxy-2-methylphenyl isothiocyanate (CAS 40046-28-4) is a chemical compound with molecular formula C9H9NOS and molecular weight 179.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-methoxy-2-methylbenzene
Also Known As: 4-Methoxy-2-methylphenyl isothiocyanate, 1-Isothiocyanato-4-methoxy-2-methylbenzene, Benzene,1-isothiocyanato-4-methoxy-2-methyl-, 2-(2-methoxyphenoxy)acetamide, 4-methoxy-2-methylphenylisothiocyanate
| Molecular Formula | C9H9NOS |
|---|---|
| Molecular Weight | 179.04 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.04048 |
| Heavy Atoms | 12 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 40046-28-4 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)OC)N=C=S |
| InChIKey | CXIJSTYYDYSTCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxy-2-methylphenyl isothiocyanate (CAS 40046-28-4), with molecular formula C9H9NOS and molecular weight 179.04 g/mol. IUPAC: 1-isothiocyanato-4-methoxy-2-methylbenzene.
Chemical Property Profile of 4-Methoxy-2-methylphenyl isothiocyanate
Property Insights of 4-Methoxy-2-methylphenyl isothiocyanate
The XLogP value of 3.3 indicates that 4-Methoxy-2-methylphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.7 Ų, 4-Methoxy-2-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxy-2-methylphenyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 4-Methoxy-2-methylphenyl isothiocyanate?
The CAS number of 4-Methoxy-2-methylphenyl isothiocyanate is 40046-28-4.
What is the molecular formula of 4-Methoxy-2-methylphenyl isothiocyanate?
The molecular formula of 4-Methoxy-2-methylphenyl isothiocyanate is C9H9NOS.
What is the molecular weight of 4-Methoxy-2-methylphenyl isothiocyanate?
The molecular weight of 4-Methoxy-2-methylphenyl isothiocyanate is 179.04 g/mol.
Where can I buy 4-Methoxy-2-methylphenyl isothiocyanate?
You can request a quote for 4-Methoxy-2-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxy-2-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxy-2-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.