3-Chloro-2-fluorophenylisothiocyanate
TL;DR: 3-Chloro-2-fluorophenylisothiocyanate (CAS 68034-69-5) 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.
1-chloro-2-fluoro-3-isothiocyanatobenzene
Also Known As: 3-Chloro-2-fluorophenylisothiocyanate, 1-chloro-2-fluoro-3-isothiocyanatobenzene, 3-Chloro-2-fluorophenyl Isothiocyanate, 2-fluoro-3-chlorophenylisothiocyanate, Benzene, 1-chloro-2-fluoro-3-isothiocyanato- (9CI)
| Molecular Formula | C7H3ClFNS |
|---|---|
| Molecular Weight | 186.97 g/mol |
| LogP | 3.2134 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 186.96588 |
| Heavy Atoms | 11 |
| Complexity | 320.21664 |
Chemical Identifiers
| CAS Number | 68034-69-5 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)F)N=C=S |
Product Overview
3-Chloro-2-fluorophenylisothiocyanate (CAS 68034-69-5), with molecular formula C7H3ClFNS and molecular weight 186.97 g/mol. IUPAC: 1-chloro-2-fluoro-3-isothiocyanatobenzene.
Chemical Property Profile of 3-Chloro-2-fluorophenylisothiocyanate
Property Insights of 3-Chloro-2-fluorophenylisothiocyanate
The XLogP value of 3.2134 indicates that 3-Chloro-2-fluorophenylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 3-Chloro-2-fluorophenylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-2-fluorophenylisothiocyanate 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-Chloro-2-fluorophenylisothiocyanate?
The CAS number of 3-Chloro-2-fluorophenylisothiocyanate is 68034-69-5.
What is the molecular formula of 3-Chloro-2-fluorophenylisothiocyanate?
The molecular formula of 3-Chloro-2-fluorophenylisothiocyanate is C7H3ClFNS.
What is the molecular weight of 3-Chloro-2-fluorophenylisothiocyanate?
The molecular weight of 3-Chloro-2-fluorophenylisothiocyanate is 186.97 g/mol.
Where can I buy 3-Chloro-2-fluorophenylisothiocyanate?
You can request a quote for 3-Chloro-2-fluorophenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-2-fluorophenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-2-fluorophenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.