3-Chloro-4-methylphenyl isocyanate
TL;DR: 3-Chloro-4-methylphenyl isocyanate (CAS 28479-22-3) is a chemical compound with molecular formula C8H6ClNO and molecular weight 167.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-isocyanato-1-methylbenzene
Also Known As: 3-Chloro-4-methylphenyl isocyanate, 3-Chloro-4-methylphenylisocyanate, 2-chloro-4-isocyanato-1-methylbenzene, 3-Chloro-p-tolyl isocyanate, Benzene, 2-chloro-4-isocyanato-1-methyl-
| Molecular Formula | C8H6ClNO |
|---|---|
| Molecular Weight | 167.01 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.0138 |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 28479-22-3 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N=C=O)Cl |
| InChIKey | UKTKKMZDESVUEE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-4-methylphenyl isocyanate (CAS 28479-22-3), with molecular formula C8H6ClNO and molecular weight 167.01 g/mol. IUPAC: 2-chloro-4-isocyanato-1-methylbenzene.
Chemical Property Profile of 3-Chloro-4-methylphenyl isocyanate
Property Insights of 3-Chloro-4-methylphenyl isocyanate
The XLogP value of 4.4 indicates that 3-Chloro-4-methylphenyl 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, 3-Chloro-4-methylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-4-methylphenyl 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 3-Chloro-4-methylphenyl isocyanate?
The CAS number of 3-Chloro-4-methylphenyl isocyanate is 28479-22-3.
What is the molecular formula of 3-Chloro-4-methylphenyl isocyanate?
The molecular formula of 3-Chloro-4-methylphenyl isocyanate is C8H6ClNO.
What is the molecular weight of 3-Chloro-4-methylphenyl isocyanate?
The molecular weight of 3-Chloro-4-methylphenyl isocyanate is 167.01 g/mol.
Where can I buy 3-Chloro-4-methylphenyl isocyanate?
You can request a quote for 3-Chloro-4-methylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-4-methylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-4-methylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.