3,5-Bis(trifluoromethyl)phenyl isocyanate
TL;DR: 3,5-Bis(trifluoromethyl)phenyl isocyanate (CAS 16588-74-2) is a chemical compound with molecular formula C9H3F6NO and molecular weight 255.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-3,5-bis(trifluoromethyl)benzene
Also Known As: 3,5-Bis(trifluoromethyl)phenyl isocyanate, 3,5-Bis(trifluoromethyl)phenylisocyanate, 1-isocyanato-3,5-bis(trifluoromethyl)benzene, 3,5-di(trifluoromethyl)phenyl isocyanate, 3,5-Bis(trifluoromethyl)isocyanate
| Molecular Formula | C9H3F6NO |
|---|---|
| Molecular Weight | 255.01 g/mol |
| LogP | 3.6915 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 255.01189 |
| Heavy Atoms | 17 |
| Complexity | 437.10492 |
Chemical Identifiers
| CAS Number | 16588-74-2 |
|---|---|
| SMILES | C1=C(C=C(C=C1C(F)(F)F)N=C=O)C(F)(F)F |
Product Overview
3,5-Bis(trifluoromethyl)phenyl isocyanate (CAS 16588-74-2), with molecular formula C9H3F6NO and molecular weight 255.01 g/mol. IUPAC: 1-isocyanato-3,5-bis(trifluoromethyl)benzene.
Chemical Property Profile of 3,5-Bis(trifluoromethyl)phenyl isocyanate
Property Insights of 3,5-Bis(trifluoromethyl)phenyl isocyanate
The XLogP value of 3.6915 indicates that 3,5-Bis(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, 3,5-Bis(trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Bis(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 3,5-Bis(trifluoromethyl)phenyl isocyanate?
The CAS number of 3,5-Bis(trifluoromethyl)phenyl isocyanate is 16588-74-2.
What is the molecular formula of 3,5-Bis(trifluoromethyl)phenyl isocyanate?
The molecular formula of 3,5-Bis(trifluoromethyl)phenyl isocyanate is C9H3F6NO.
What is the molecular weight of 3,5-Bis(trifluoromethyl)phenyl isocyanate?
The molecular weight of 3,5-Bis(trifluoromethyl)phenyl isocyanate is 255.01 g/mol.
Where can I buy 3,5-Bis(trifluoromethyl)phenyl isocyanate?
You can request a quote for 3,5-Bis(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 3,5-Bis(trifluoromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Bis(trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.