o-Ethoxyphenyl isothiocyanate
TL;DR: o-Ethoxyphenyl isothiocyanate (CAS 23163-84-0) is a chemical compound with molecular formula C9H9NOS and molecular weight 179.04048 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-ethoxy-2-isothiocyanatobenzene
Also Known As: 2-Ethoxyphenyl isothiocyanate, 1-Ethoxy-2-isothiocyanatobenzene, 2-Ethoxyphenylisothiocyanate, o-Ethoxyphenyl isothiocyanate, Benzene, 1-ethoxy-2-isothiocyanato-
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.04048 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 179.04048 Da |
| Heavy Atoms | 12 |
| Complexity | 177.0 |
| SMILES | CCOC1=CC=CC=C1N=C=S |
| InChIKey | MAHMRCJOZYLGOW-UHFFFAOYSA-N |
Chemical Property Profile of o-Ethoxyphenyl isothiocyanate
Property Insights of o-Ethoxyphenyl isothiocyanate
The XLogP value of 3.7 indicates that o-Ethoxyphenyl 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, o-Ethoxyphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, o-Ethoxyphenyl 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
What is the CAS number of o-Ethoxyphenyl isothiocyanate?
The CAS number of o-Ethoxyphenyl isothiocyanate is 23163-84-0.
What is the molecular formula of o-Ethoxyphenyl isothiocyanate?
The molecular formula of o-Ethoxyphenyl isothiocyanate is C9H9NOS.
What is the molecular weight of o-Ethoxyphenyl isothiocyanate?
The molecular weight of o-Ethoxyphenyl isothiocyanate is 179.04048 g/mol.
Where can I buy o-Ethoxyphenyl isothiocyanate?
You can request a quote for o-Ethoxyphenyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for o-Ethoxyphenyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for o-Ethoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.