2-Chloro-4-isocyanatoanisole
TL;DR: 2-Chloro-4-isocyanatoanisole (CAS 28395-76-8) is a chemical compound with molecular formula C8H6ClNO2 and molecular weight 183.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-isocyanato-1-methoxybenzene
Also Known As: 2-chloro-4-isocyanato-1-methoxybenzene, 3-Chloro-4-methoxyphenyl isocyanate, 2-Chloro-4-isocyanatoanisole, 3-Chloro-4-methoxyphenylisocyanate, 2,6-DIFLUOROBENZYLZINCBROMIDE
| Molecular Formula | C8H6ClNO2 |
|---|---|
| Molecular Weight | 183.01 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 38.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 183.00871 |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
Chemical Identifiers
| CAS Number | 28395-76-8 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)N=C=O)Cl |
| InChIKey | XYRDQHNCDBDNSF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-4-isocyanatoanisole (CAS 28395-76-8), with molecular formula C8H6ClNO2 and molecular weight 183.01 g/mol. IUPAC: 2-chloro-4-isocyanato-1-methoxybenzene.
Chemical Property Profile of 2-Chloro-4-isocyanatoanisole
Property Insights of 2-Chloro-4-isocyanatoanisole
The XLogP value of 3.5 indicates that 2-Chloro-4-isocyanatoanisole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.7 Ų, 2-Chloro-4-isocyanatoanisole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-4-isocyanatoanisole 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 2-Chloro-4-isocyanatoanisole?
The CAS number of 2-Chloro-4-isocyanatoanisole is 28395-76-8.
What is the molecular formula of 2-Chloro-4-isocyanatoanisole?
The molecular formula of 2-Chloro-4-isocyanatoanisole is C8H6ClNO2.
What is the molecular weight of 2-Chloro-4-isocyanatoanisole?
The molecular weight of 2-Chloro-4-isocyanatoanisole is 183.01 g/mol.
Where can I buy 2-Chloro-4-isocyanatoanisole?
You can request a quote for 2-Chloro-4-isocyanatoanisole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-4-isocyanatoanisole?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-4-isocyanatoanisole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.