2-Chloro-1-fluoro-4-isothiocyanatobenzene
TL;DR: 2-Chloro-1-fluoro-4-isothiocyanatobenzene (CAS 137724-66-4) is a chemical compound with molecular formula C7H3ClFNS and molecular weight 186.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-1-fluoro-4-isothiocyanatobenzene
Also Known As: 3-Chloro-4-fluorophenyl isothiocyanate, 2-Chloro-1-fluoro-4-isothiocyanatobenzene, 3-chloro-4-fluorophenylisothiocyanate, BENZENE, 2-CHLORO-1-FLUORO-4-ISOTHIOCYANATO-, ART-CHEM-BB B006856
| Molecular Formula | C7H3ClFNS |
|---|---|
| Molecular Weight | 186.97 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 186.96588 |
| Heavy Atoms | 11 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 137724-66-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=S)Cl)F |
| InChIKey | BUVRIIKIGKFOKD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-1-fluoro-4-isothiocyanatobenzene (CAS 137724-66-4), with molecular formula C7H3ClFNS and molecular weight 186.97 g/mol. IUPAC: 2-chloro-1-fluoro-4-isothiocyanatobenzene.
Chemical Property Profile of 2-Chloro-1-fluoro-4-isothiocyanatobenzene
Property Insights of 2-Chloro-1-fluoro-4-isothiocyanatobenzene
The XLogP value of 4.1 indicates that 2-Chloro-1-fluoro-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, 2-Chloro-1-fluoro-4-isothiocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-1-fluoro-4-isothiocyanatobenzene 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 2-Chloro-1-fluoro-4-isothiocyanatobenzene?
The CAS number of 2-Chloro-1-fluoro-4-isothiocyanatobenzene is 137724-66-4.
What is the molecular formula of 2-Chloro-1-fluoro-4-isothiocyanatobenzene?
The molecular formula of 2-Chloro-1-fluoro-4-isothiocyanatobenzene is C7H3ClFNS.
What is the molecular weight of 2-Chloro-1-fluoro-4-isothiocyanatobenzene?
The molecular weight of 2-Chloro-1-fluoro-4-isothiocyanatobenzene is 186.97 g/mol.
Where can I buy 2-Chloro-1-fluoro-4-isothiocyanatobenzene?
You can request a quote for 2-Chloro-1-fluoro-4-isothiocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-1-fluoro-4-isothiocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-1-fluoro-4-isothiocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.