3,4-Dichlorobenzoyl isothiocyanate
TL;DR: 3,4-Dichlorobenzoyl isothiocyanate (CAS 86944-36-7) is a chemical compound with molecular formula C8H3Cl2NOS and molecular weight 230.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-dichlorobenzoyl isothiocyanate
Also Known As: 3,4-dichlorobenzoyl isothiocyanate, NCIOpen2_003353, 3,4-dichloro-benzoyl isothiocyanate, 3,4-dichlorobenzoylisothiocyanate, 3,4-Dichloro-1-benzenecarbonyl isothiocyanate
| Molecular Formula | C8H3Cl2NOS |
|---|---|
| Molecular Weight | 230.93 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 230.93124 |
| Heavy Atoms | 13 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 86944-36-7 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=O)N=C=S)Cl)Cl |
| InChIKey | SEKAYAYPFHKTFG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Dichlorobenzoyl isothiocyanate (CAS 86944-36-7), with molecular formula C8H3Cl2NOS and molecular weight 230.93 g/mol. IUPAC: 3,4-dichlorobenzoyl isothiocyanate.
Chemical Property Profile of 3,4-Dichlorobenzoyl isothiocyanate
Property Insights of 3,4-Dichlorobenzoyl isothiocyanate
The XLogP value of 5.2 indicates that 3,4-Dichlorobenzoyl 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 3,4-Dichlorobenzoyl isothiocyanate. Following Lipinski's Rule of Five, 3,4-Dichlorobenzoyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,4-Dichlorobenzoyl isothiocyanate?
The CAS number of 3,4-Dichlorobenzoyl isothiocyanate is 86944-36-7.
What is the molecular formula of 3,4-Dichlorobenzoyl isothiocyanate?
The molecular formula of 3,4-Dichlorobenzoyl isothiocyanate is C8H3Cl2NOS.
What is the molecular weight of 3,4-Dichlorobenzoyl isothiocyanate?
The molecular weight of 3,4-Dichlorobenzoyl isothiocyanate is 230.93 g/mol.
Where can I buy 3,4-Dichlorobenzoyl isothiocyanate?
You can request a quote for 3,4-Dichlorobenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dichlorobenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dichlorobenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.