3-Acetylphenylisothiocyanate
TL;DR: 3-Acetylphenylisothiocyanate (CAS 82846-18-2) is a chemical compound with molecular formula C9H7NOS and molecular weight 177.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-isothiocyanatophenyl)ethanone
Also Known As: 3-Acetylphenyl Isothiocyanate, 1-(3-Isothiocyanatophenyl)ethanone, 3-Acetylphenylisothiocyanate, 1-(3-isothiocyanatophenyl)ethan-1-one, 3-Acetyl phenyl isothiocyanate
| Molecular Formula | C9H7NOS |
|---|---|
| Molecular Weight | 177.02 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 177.02484 |
| Heavy Atoms | 12 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 82846-18-2 |
|---|---|
| SMILES | CC(=O)C1=CC(=CC=C1)N=C=S |
| InChIKey | RGANVWCPAAIVNN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Acetylphenylisothiocyanate (CAS 82846-18-2), with molecular formula C9H7NOS and molecular weight 177.02 g/mol. IUPAC: 1-(3-isothiocyanatophenyl)ethanone.
Chemical Property Profile of 3-Acetylphenylisothiocyanate
Property Insights of 3-Acetylphenylisothiocyanate
The XLogP value of 3.1 indicates that 3-Acetylphenylisothiocyanate 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 3-Acetylphenylisothiocyanate. Following Lipinski's Rule of Five, 3-Acetylphenylisothiocyanate 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 3-Acetylphenylisothiocyanate?
The CAS number of 3-Acetylphenylisothiocyanate is 82846-18-2.
What is the molecular formula of 3-Acetylphenylisothiocyanate?
The molecular formula of 3-Acetylphenylisothiocyanate is C9H7NOS.
What is the molecular weight of 3-Acetylphenylisothiocyanate?
The molecular weight of 3-Acetylphenylisothiocyanate is 177.02 g/mol.
Where can I buy 3-Acetylphenylisothiocyanate?
You can request a quote for 3-Acetylphenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Acetylphenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Acetylphenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.