2-Chlorobenzoyl isocyanate
TL;DR: 2-Chlorobenzoyl isocyanate (CAS 4461-34-1) is a chemical compound with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chlorobenzoyl isocyanate
Also Known As: 2-CHLOROBENZOYL ISOCYANATE, 2-chlorobenzoylisocyanate, chlorobenzoyl isocyanate, o-chlorobenzoyl isocyanate, Benzoyl isocyanate,2-chloro-
| Molecular Formula | C8H4ClNO2 |
|---|---|
| Molecular Weight | 180.99 g/mol |
| LogP | 1.816 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.99306 |
| Heavy Atoms | 12 |
| Complexity | 355.8304 |
Chemical Identifiers
| CAS Number | 4461-34-1 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C(=O)N=C=O)Cl |
Product Overview
2-Chlorobenzoyl isocyanate (CAS 4461-34-1), with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol. IUPAC: 2-chlorobenzoyl isocyanate.
Chemical Property Profile of 2-Chlorobenzoyl isocyanate
Property Insights of 2-Chlorobenzoyl isocyanate
The XLogP value of 1.816 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chlorobenzoyl isocyanate. With a topological polar surface area (TPSA) of 46.5 Ų, 2-Chlorobenzoyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chlorobenzoyl 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 2-Chlorobenzoyl isocyanate?
The CAS number of 2-Chlorobenzoyl isocyanate is 4461-34-1.
What is the molecular formula of 2-Chlorobenzoyl isocyanate?
The molecular formula of 2-Chlorobenzoyl isocyanate is C8H4ClNO2.
What is the molecular weight of 2-Chlorobenzoyl isocyanate?
The molecular weight of 2-Chlorobenzoyl isocyanate is 180.99 g/mol.
Where can I buy 2-Chlorobenzoyl isocyanate?
You can request a quote for 2-Chlorobenzoyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chlorobenzoyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chlorobenzoyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.