4-Methylbenzoyl isothiocyanate
TL;DR: 4-Methylbenzoyl isothiocyanate (CAS 16794-68-6) is a chemical compound with molecular formula C9H7NOS and molecular weight 177.02484 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-methylbenzoyl isothiocyanate
Also Known As: 4-Methylbenzoyl isothiocyanate, Benzoyl isothiocyanate, 4-methyl-, 4-methyl-benzoyl isothiocyanate, 4-Methylbenzoylisothiocyanate, Benzoyl isothiocyanate,4-methyl-
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H7NOS |
| Molecular Weight | 177.02484 g/mol |
| XLogP | 3.6 |
| Topological Polar Surface Area (TPSA) | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.02484 Da |
| Heavy Atoms | 12 |
| Complexity | 213.0 |
| SMILES | CC1=CC=C(C=C1)C(=O)N=C=S |
| InChIKey | RZCAJUGXEPHWJY-UHFFFAOYSA-N |
Chemical Property Profile of 4-Methylbenzoyl isothiocyanate
Property Insights of 4-Methylbenzoyl isothiocyanate
The XLogP value of 3.6 indicates that 4-Methylbenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methylbenzoyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methylbenzoyl 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 4-Methylbenzoyl isothiocyanate?
The CAS number of 4-Methylbenzoyl isothiocyanate is 16794-68-6.
What is the molecular formula of 4-Methylbenzoyl isothiocyanate?
The molecular formula of 4-Methylbenzoyl isothiocyanate is C9H7NOS.
What is the molecular weight of 4-Methylbenzoyl isothiocyanate?
The molecular weight of 4-Methylbenzoyl isothiocyanate is 177.02484 g/mol.
Where can I buy 4-Methylbenzoyl isothiocyanate?
You can request a quote for 4-Methylbenzoyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Methylbenzoyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 4-Methylbenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.