3-Chlorobenzoyl isothiocyanate
TL;DR: 3-Chlorobenzoyl isothiocyanate (CAS 66090-36-6) is a chemical compound with molecular formula C8H4ClNOS and molecular weight 196.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobenzoyl isothiocyanate
Also Known As: 3-chlorobenzoyl isothiocyanate, 3-Chlorobenzoylisothiocyanate, Benzoylisothiocyanate, 3-chloro-, 3-Chlorobenzoyl isothiocyanate,, (3-Chlorobenzoyl) isothiocyanate
| Molecular Formula | C8H4ClNOS |
|---|---|
| Molecular Weight | 196.97 g/mol |
| LogP | 2.583 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 196.97021 |
| Heavy Atoms | 12 |
| Complexity | 357.8304 |
Chemical Identifiers
| CAS Number | 66090-36-6 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)C(=O)N=C=S |
Product Overview
3-Chlorobenzoyl isothiocyanate (CAS 66090-36-6), with molecular formula C8H4ClNOS and molecular weight 196.97 g/mol. IUPAC: 3-chlorobenzoyl isothiocyanate.
Chemical Property Profile of 3-Chlorobenzoyl isothiocyanate
Property Insights of 3-Chlorobenzoyl isothiocyanate
The XLogP value of 2.583 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorobenzoyl isothiocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 3-Chlorobenzoyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorobenzoyl 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
Frequently Asked Questions
What is the CAS number of 3-Chlorobenzoyl isothiocyanate?
The CAS number of 3-Chlorobenzoyl isothiocyanate is 66090-36-6.
What is the molecular formula of 3-Chlorobenzoyl isothiocyanate?
The molecular formula of 3-Chlorobenzoyl isothiocyanate is C8H4ClNOS.
What is the molecular weight of 3-Chlorobenzoyl isothiocyanate?
The molecular weight of 3-Chlorobenzoyl isothiocyanate is 196.97 g/mol.
Where can I buy 3-Chlorobenzoyl isothiocyanate?
You can request a quote for 3-Chlorobenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorobenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorobenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.