Chloroacetyl isocyanate
TL;DR: Chloroacetyl isocyanate (CAS 4461-30-7) is a chemical compound with molecular formula C3H2ClNO2 and molecular weight 118.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloroacetyl isocyanate
Also Known As: Chloroacetyl isocyanate, 2-Chloroacetyl isocyanate, Acetyl isocyanate, chloro-, Chloroacetyl isocyante, sNxhCfHaI[ZYP@
| Molecular Formula | C3H2ClNO2 |
|---|---|
| Molecular Weight | 118.98 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 118.97741 |
| Heavy Atoms | 7 |
| Complexity | 116.0 |
Chemical Identifiers
| CAS Number | 4461-30-7 |
|---|---|
| SMILES | C(C(=O)N=C=O)Cl |
| InChIKey | MOVMEFHWBOWMFU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Chloroacetyl isocyanate (CAS 4461-30-7), with molecular formula C3H2ClNO2 and molecular weight 118.98 g/mol. IUPAC: 2-chloroacetyl isocyanate.
Chemical Property Profile of Chloroacetyl isocyanate
Property Insights of Chloroacetyl isocyanate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Chloroacetyl isocyanate. With a topological polar surface area (TPSA) of 46.5 Ų, Chloroacetyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Chloroacetyl 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 Chloroacetyl isocyanate?
The CAS number of Chloroacetyl isocyanate is 4461-30-7.
What is the molecular formula of Chloroacetyl isocyanate?
The molecular formula of Chloroacetyl isocyanate is C3H2ClNO2.
What is the molecular weight of Chloroacetyl isocyanate?
The molecular weight of Chloroacetyl isocyanate is 118.98 g/mol.
Where can I buy Chloroacetyl isocyanate?
You can request a quote for Chloroacetyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Chloroacetyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Chloroacetyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.