Dichloroacetyl isocyanate
TL;DR: Dichloroacetyl isocyanate (CAS 6077-65-2) is a chemical compound with molecular formula C3HCl2NO2 and molecular weight 152.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-dichloroacetyl isocyanate
Also Known As: Dichloroacetyl isocyanate, 2,2-dichloroacetyl isocyanate, C3HCl2NO2, Acetyl isocyanate,2,2-dichloro-, Acetyl isocyanate, 2,2-dichloro-
| Molecular Formula | C3HCl2NO2 |
|---|---|
| Molecular Weight | 152.94 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 152.93843 |
| Heavy Atoms | 8 |
| Complexity | 138.0 |
Chemical Identifiers
| CAS Number | 6077-65-2 |
|---|---|
| SMILES | C(=NC(=O)C(Cl)Cl)=O |
| InChIKey | TVPVPCIFAVVLAU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dichloroacetyl isocyanate (CAS 6077-65-2), with molecular formula C3HCl2NO2 and molecular weight 152.94 g/mol. IUPAC: 2,2-dichloroacetyl isocyanate.
Chemical Property Profile of Dichloroacetyl isocyanate
Property Insights of Dichloroacetyl isocyanate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dichloroacetyl isocyanate. With a topological polar surface area (TPSA) of 46.5 Ų, Dichloroacetyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dichloroacetyl 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 Dichloroacetyl isocyanate?
The CAS number of Dichloroacetyl isocyanate is 6077-65-2.
What is the molecular formula of Dichloroacetyl isocyanate?
The molecular formula of Dichloroacetyl isocyanate is C3HCl2NO2.
What is the molecular weight of Dichloroacetyl isocyanate?
The molecular weight of Dichloroacetyl isocyanate is 152.94 g/mol.
Where can I buy Dichloroacetyl isocyanate?
You can request a quote for Dichloroacetyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dichloroacetyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Dichloroacetyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.