4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
TL;DR: 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene (CAS 127972-02-5) is a chemical compound with molecular formula C8H3BrF3NS and molecular weight 280.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
Also Known As: 4-bromo-2-(trifluoromethyl)phenyl isothiocyanate, 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene, 4-Bromo-2-trifluoromethylphenylisothiocyanate, 4-Bromo-2-trifluoromethylphenyl isothiocyanate, 2-Methoxy-5-formylphenylboronic acid
| Molecular Formula | C8H3BrF3NS |
|---|---|
| Molecular Weight | 280.91 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 280.91217 |
| Heavy Atoms | 14 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 127972-02-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1Br)C(F)(F)F)N=C=S |
| InChIKey | GWLIKBAQYRDIID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene (CAS 127972-02-5), with molecular formula C8H3BrF3NS and molecular weight 280.91 g/mol. IUPAC: 4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene.
Chemical Property Profile of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
Property Insights of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
The XLogP value of 4.9 indicates that 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene has 0 hydrogen bond donor(s) and 5 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-1-isothiocyanato-2-(trifluoromethyl)benzene?
The CAS number of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is 127972-02-5.
What is the molecular formula of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
The molecular formula of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is C8H3BrF3NS.
What is the molecular weight of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
The molecular weight of 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene is 280.91 g/mol.
Where can I buy 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
You can request a quote for 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.