Phenyl Isothiocyanate
TL;DR: Phenyl Isothiocyanate (CAS 103-72-0) is a chemical compound with molecular formula C7H5NS and molecular weight 135.01427 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
isothiocyanatobenzene
Also Known As: Isothiocyanatobenzene, PHENYL ISOTHIOCYANATE, Phenylisothiocyanate, Thiocarbanil, Phenyl mustard oil
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H5NS |
| Molecular Weight | 135.01427 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 135.01427 Da |
| Heavy Atoms | 9 |
| Complexity | 121.0 |
| Vapor Pressure | 1.5 [mmHg] |
| SMILES | C1=CC=C(C=C1)N=C=S |
| InChIKey | QKFJKGMPGYROCL-UHFFFAOYSA-N |
Product Description
Applications: Phenyl Isothiocyanate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Phenyl Isothiocyanate (CAS 103-72-0) is a pharmaceutical intermediate with the molecular formula C7H5NS and a molecular weight of 135.01 g/mol. Synonyms include Isothiocyanatobenzene and PHENYL ISOTHIOCYANATE.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Phenyl Isothiocyanate
Property Insights of Phenyl Isothiocyanate
The XLogP value of 3.3 indicates that Phenyl Isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Phenyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenyl Isothiocyanate 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
What is the CAS number of Phenyl Isothiocyanate?
The CAS number of Phenyl Isothiocyanate is 103-72-0.
What is the molecular formula of Phenyl Isothiocyanate?
The molecular formula of Phenyl Isothiocyanate is C7H5NS.
What is the molecular weight of Phenyl Isothiocyanate?
The molecular weight of Phenyl Isothiocyanate is 135.01427 g/mol.
What are the applications of Phenyl Isothiocyanate?
Phenyl Isothiocyanate is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Phenyl Isothiocyanate?
You can request a quote for Phenyl Isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Phenyl Isothiocyanate?
Yes, CoreyChem provides custom synthesis services for Phenyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.