4-Bromo-2-fluorophenylisothiocyanate
TL;DR: 4-Bromo-2-fluorophenylisothiocyanate (CAS 81171-71-3) is a chemical compound with molecular formula C7H3BrFNS and molecular weight 230.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-2-fluoro-1-isothiocyanatobenzene
Also Known As: 4-Bromo-2-fluorophenylisothiocyanate, 4-Bromo-2-fluorophenyl isothiocyanate, 4-bromo-2-fluoro-1-isothiocyanatobenzene, 2-fluoro-4-bromophenyl isothiocyanate, 4-bromo-2-fluoro-phenylisothiocyanate
| Molecular Formula | C7H3BrFNS |
|---|---|
| Molecular Weight | 230.92 g/mol |
| LogP | 3.3225 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 230.91536 |
| Heavy Atoms | 11 |
| Complexity | 320.21664 |
Chemical Identifiers
| CAS Number | 81171-71-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1Br)F)N=C=S |
Product Overview
4-Bromo-2-fluorophenylisothiocyanate (CAS 81171-71-3), with molecular formula C7H3BrFNS and molecular weight 230.92 g/mol. IUPAC: 4-bromo-2-fluoro-1-isothiocyanatobenzene.
Chemical Property Profile of 4-Bromo-2-fluorophenylisothiocyanate
Property Insights of 4-Bromo-2-fluorophenylisothiocyanate
The XLogP value of 3.3225 indicates that 4-Bromo-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, 4-Bromo-2-fluorophenylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-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 4-Bromo-2-fluorophenylisothiocyanate?
The CAS number of 4-Bromo-2-fluorophenylisothiocyanate is 81171-71-3.
What is the molecular formula of 4-Bromo-2-fluorophenylisothiocyanate?
The molecular formula of 4-Bromo-2-fluorophenylisothiocyanate is C7H3BrFNS.
What is the molecular weight of 4-Bromo-2-fluorophenylisothiocyanate?
The molecular weight of 4-Bromo-2-fluorophenylisothiocyanate is 230.92 g/mol.
Where can I buy 4-Bromo-2-fluorophenylisothiocyanate?
You can request a quote for 4-Bromo-2-fluorophenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-2-fluorophenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-2-fluorophenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.