Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-
TL;DR: Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- (CAS 57959-52-1) is a chemical compound with molecular formula C9H5ClF3NO and molecular weight 235.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)benzene
Also Known As: (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)benzene, Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-, 1-Chloro-1-phenyl-2,2,2-trifluoroethyl isocyanate, 1-phenyl-2,2,2-trifluoro-1-chloroethyl isocyanate, 1-phenyl-2,2,2-trifluoro-1-chloromethyl isocyanate
| Molecular Formula | C9H5ClF3NO |
|---|---|
| Molecular Weight | 235.00 g/mol |
| LogP | 2.9763 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 235.00117 |
| Heavy Atoms | 15 |
| Complexity | 386.09396 |
Chemical Identifiers
| CAS Number | 57959-52-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C(F)(F)F)(N=C=O)Cl |
Product Overview
Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- (CAS 57959-52-1), with molecular formula C9H5ClF3NO and molecular weight 235.00 g/mol. IUPAC: (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)benzene.
Chemical Property Profile of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-
Property Insights of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-
The XLogP value of 2.9763 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-. With a topological polar surface area (TPSA) of 29.43 Ų, Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- 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 Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-?
The CAS number of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- is 57959-52-1.
What is the molecular formula of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-?
The molecular formula of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- is C9H5ClF3NO.
What is the molecular weight of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-?
The molecular weight of Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- is 235.00 g/mol.
Where can I buy Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-?
You can request a quote for Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, (1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.