1,2-Dichloro-4-isothiocyanatobenzene
TL;DR: 1,2-Dichloro-4-isothiocyanatobenzene (CAS 6590-94-9) is a chemical compound with molecular formula C7H3Cl2NS and molecular weight 202.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-dichloro-4-isothiocyanatobenzene
Also Known As: 3,4-Dichlorophenyl isothiocyanate, 1,2-Dichloro-4-isothiocyanatobenzene, Benzene, 1,2-dichloro-4-isothiocyanato-, 3,4-Dichlorophenylisothiocyanate, 1,2-dichloro-4-isothiocyanato-benzene
| Molecular Formula | C7H3Cl2NS |
|---|---|
| Molecular Weight | 202.94 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 202.93633 |
| Heavy Atoms | 11 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 6590-94-9 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=S)Cl)Cl |
| InChIKey | OSBIEFWIIINTNJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Dichloro-4-isothiocyanatobenzene (CAS 6590-94-9), with molecular formula C7H3Cl2NS and molecular weight 202.94 g/mol. IUPAC: 1,2-dichloro-4-isothiocyanatobenzene.
Chemical Property Profile of 1,2-Dichloro-4-isothiocyanatobenzene
Property Insights of 1,2-Dichloro-4-isothiocyanatobenzene
The XLogP value of 4.8 indicates that 1,2-Dichloro-4-isothiocyanatobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 1,2-Dichloro-4-isothiocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2-Dichloro-4-isothiocyanatobenzene 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 1,2-Dichloro-4-isothiocyanatobenzene?
The CAS number of 1,2-Dichloro-4-isothiocyanatobenzene is 6590-94-9.
What is the molecular formula of 1,2-Dichloro-4-isothiocyanatobenzene?
The molecular formula of 1,2-Dichloro-4-isothiocyanatobenzene is C7H3Cl2NS.
What is the molecular weight of 1,2-Dichloro-4-isothiocyanatobenzene?
The molecular weight of 1,2-Dichloro-4-isothiocyanatobenzene is 202.94 g/mol.
Where can I buy 1,2-Dichloro-4-isothiocyanatobenzene?
You can request a quote for 1,2-Dichloro-4-isothiocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Dichloro-4-isothiocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Dichloro-4-isothiocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.