5-Chloro-2-methylphenyl isocyanate
TL;DR: 5-Chloro-2-methylphenyl isocyanate (CAS 1217646-75-7) 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.
4-chloro-2-isocyanato-1-methylbenzene
Also Known As: 5-Chloro-2-methylphenyl isocyanate, 4-chloro-2-isocyanato-1-methylbenzene, 5-CHLORO-2-METHYLPHENYLISOCYANATE, 2-(chloromethyl)-1H-imidazole, 4-Chloro-2-isocyanatotoluene
| Molecular Formula | C8H6ClNO |
|---|---|
| Molecular Weight | 167.01 g/mol |
| LogP | 2.61572 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.0138 |
| Heavy Atoms | 11 |
| Complexity | 315.86813 |
Chemical Identifiers
| CAS Number | 1217646-75-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)Cl)N=C=O |
Product Overview
5-Chloro-2-methylphenyl isocyanate (CAS 1217646-75-7), with molecular formula C8H6ClNO and molecular weight 167.01 g/mol. IUPAC: 4-chloro-2-isocyanato-1-methylbenzene.
Chemical Property Profile of 5-Chloro-2-methylphenyl isocyanate
Property Insights of 5-Chloro-2-methylphenyl isocyanate
The XLogP value of 2.61572 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-2-methylphenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 5-Chloro-2-methylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-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 5-Chloro-2-methylphenyl isocyanate?
The CAS number of 5-Chloro-2-methylphenyl isocyanate is 1217646-75-7.
What is the molecular formula of 5-Chloro-2-methylphenyl isocyanate?
The molecular formula of 5-Chloro-2-methylphenyl isocyanate is C8H6ClNO.
What is the molecular weight of 5-Chloro-2-methylphenyl isocyanate?
The molecular weight of 5-Chloro-2-methylphenyl isocyanate is 167.01 g/mol.
Where can I buy 5-Chloro-2-methylphenyl isocyanate?
You can request a quote for 5-Chloro-2-methylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-2-methylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-2-methylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.