2,4,6-Trichlorophenyl Isocyanate
TL;DR: 2,4,6-Trichlorophenyl Isocyanate (CAS 2505-31-9) is a chemical compound with molecular formula C7H2Cl3NO and molecular weight 220.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,5-trichloro-2-isocyanatobenzene
Also Known As: 2,4,6-Trichlorophenyl isocyanate, 1,3,5-Trichloro-2-isocyanatobenzene, Benzene, 1,3,5-trichloro-2-isocyanato-, Isocyanic Acid 2,4,6-Trichlorophenyl Ester, 2,4,6-Trichlorophenylisocyanate
| Molecular Formula | C7H2Cl3NO |
|---|---|
| Molecular Weight | 220.92 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.9202 |
| Heavy Atoms | 12 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 2505-31-9 |
|---|---|
| SMILES | C1=C(C=C(C(=C1Cl)N=C=O)Cl)Cl |
| InChIKey | VDYWXVDWKFAUKE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,6-Trichlorophenyl Isocyanate (CAS 2505-31-9), with molecular formula C7H2Cl3NO and molecular weight 220.92 g/mol. IUPAC: 1,3,5-trichloro-2-isocyanatobenzene.
Chemical Property Profile of 2,4,6-Trichlorophenyl Isocyanate
Property Insights of 2,4,6-Trichlorophenyl Isocyanate
The XLogP value of 4.6 indicates that 2,4,6-Trichlorophenyl Isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 2,4,6-Trichlorophenyl Isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,4,6-Trichlorophenyl 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 2,4,6-Trichlorophenyl Isocyanate?
The CAS number of 2,4,6-Trichlorophenyl Isocyanate is 2505-31-9.
What is the molecular formula of 2,4,6-Trichlorophenyl Isocyanate?
The molecular formula of 2,4,6-Trichlorophenyl Isocyanate is C7H2Cl3NO.
What is the molecular weight of 2,4,6-Trichlorophenyl Isocyanate?
The molecular weight of 2,4,6-Trichlorophenyl Isocyanate is 220.92 g/mol.
Where can I buy 2,4,6-Trichlorophenyl Isocyanate?
You can request a quote for 2,4,6-Trichlorophenyl Isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,6-Trichlorophenyl Isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,4,6-Trichlorophenyl Isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.