5-Chloro-2-isocyanatobenzonitrile
TL;DR: 5-Chloro-2-isocyanatobenzonitrile (CAS 64411-72-9) is a chemical compound with molecular formula C8H3ClN2O and molecular weight 177.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-chloro-2-isocyanatobenzonitrile
Also Known As: 5-chloro-2-isocyanatobenzonitrile, Difluanazine, 4-Chloro-2-cyanophenylisocyanate, 2-isocyanato-5-chlorobenzonitrile, Benzonitrile,5-chloro-2-isocyanato-
| Molecular Formula | C8H3ClN2O |
|---|---|
| Molecular Weight | 177.99 g/mol |
| LogP | 2.17898 |
| Topological Polar Surface Area | 53.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.9934 |
| Heavy Atoms | 12 |
| Complexity | 388.5346 |
Chemical Identifiers
| CAS Number | 64411-72-9 |
|---|---|
| SMILES | C1=CC(=C(C=C1Cl)C#N)N=C=O |
Product Overview
5-Chloro-2-isocyanatobenzonitrile (CAS 64411-72-9), with molecular formula C8H3ClN2O and molecular weight 177.99 g/mol. IUPAC: 5-chloro-2-isocyanatobenzonitrile.
Chemical Property Profile of 5-Chloro-2-isocyanatobenzonitrile
Property Insights of 5-Chloro-2-isocyanatobenzonitrile
The XLogP value of 2.17898 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-isocyanatobenzonitrile. With a topological polar surface area (TPSA) of 53.22 Ų, 5-Chloro-2-isocyanatobenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-isocyanatobenzonitrile has 0 hydrogen bond donor(s) and 3 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 5-Chloro-2-isocyanatobenzonitrile?
The CAS number of 5-Chloro-2-isocyanatobenzonitrile is 64411-72-9.
What is the molecular formula of 5-Chloro-2-isocyanatobenzonitrile?
The molecular formula of 5-Chloro-2-isocyanatobenzonitrile is C8H3ClN2O.
What is the molecular weight of 5-Chloro-2-isocyanatobenzonitrile?
The molecular weight of 5-Chloro-2-isocyanatobenzonitrile is 177.99 g/mol.
Where can I buy 5-Chloro-2-isocyanatobenzonitrile?
You can request a quote for 5-Chloro-2-isocyanatobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-2-isocyanatobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-isocyanatobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.