4-Bromo-2-(trifluoromethyl)phenyl isocyanate
TL;DR: 4-Bromo-2-(trifluoromethyl)phenyl isocyanate (CAS 41513-02-4) is a chemical compound with molecular formula C8H3BrF3NO and molecular weight 264.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-1-isocyanato-2-(trifluoromethyl)benzene
Also Known As: 4-Bromo-2-(trifluoromethyl)phenyl isocyanate, 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene, 4-bromo-2-(trifluoromethyl)phenylisocyanate, 4-Bromo-2-trifluoromethylphenyl isothiocyanate, 4-BROMO-2- PHENYLISOCYANATE
| Molecular Formula | C8H3BrF3NO |
|---|---|
| Molecular Weight | 264.94 g/mol |
| LogP | 3.4352 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 264.935 |
| Heavy Atoms | 14 |
| Complexity | 396.06314 |
Chemical Identifiers
| CAS Number | 41513-02-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1Br)C(F)(F)F)N=C=O |
Product Overview
4-Bromo-2-(trifluoromethyl)phenyl isocyanate (CAS 41513-02-4), with molecular formula C8H3BrF3NO and molecular weight 264.94 g/mol. IUPAC: 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene.
Chemical Property Profile of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate
Property Insights of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate
The XLogP value of 3.4352 indicates that 4-Bromo-2-(trifluoromethyl)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 4-Bromo-2-(trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-2-(trifluoromethyl)phenyl isocyanate 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-(trifluoromethyl)phenyl isocyanate?
The CAS number of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate is 41513-02-4.
What is the molecular formula of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate?
The molecular formula of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate is C8H3BrF3NO.
What is the molecular weight of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate?
The molecular weight of 4-Bromo-2-(trifluoromethyl)phenyl isocyanate is 264.94 g/mol.
Where can I buy 4-Bromo-2-(trifluoromethyl)phenyl isocyanate?
You can request a quote for 4-Bromo-2-(trifluoromethyl)phenyl isocyanate 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-(trifluoromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-2-(trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.