1-Chloro-3-isocyanato-2-methylbenzene
TL;DR: 1-Chloro-3-isocyanato-2-methylbenzene (CAS 40397-90-8) 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.
1-chloro-3-isocyanato-2-methylbenzene
Also Known As: 3-Chloro-2-methylphenyl isocyanate, 1-chloro-3-isocyanato-2-methylbenzene, 3-Chloro-2-methylphenylisocyanate, 2-Chloro-6-isocyanatotoluene, 1-chloro-3-isocyanato-2-methyl-benzene
| 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 | 40397-90-8 |
|---|---|
| SMILES | CC1=C(C=CC=C1Cl)N=C=O |
Product Overview
1-Chloro-3-isocyanato-2-methylbenzene (CAS 40397-90-8), with molecular formula C8H6ClNO and molecular weight 167.01 g/mol. IUPAC: 1-chloro-3-isocyanato-2-methylbenzene.
Chemical Property Profile of 1-Chloro-3-isocyanato-2-methylbenzene
Property Insights of 1-Chloro-3-isocyanato-2-methylbenzene
The XLogP value of 2.61572 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Chloro-3-isocyanato-2-methylbenzene. With a topological polar surface area (TPSA) of 29.43 Ų, 1-Chloro-3-isocyanato-2-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-3-isocyanato-2-methylbenzene 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 1-Chloro-3-isocyanato-2-methylbenzene?
The CAS number of 1-Chloro-3-isocyanato-2-methylbenzene is 40397-90-8.
What is the molecular formula of 1-Chloro-3-isocyanato-2-methylbenzene?
The molecular formula of 1-Chloro-3-isocyanato-2-methylbenzene is C8H6ClNO.
What is the molecular weight of 1-Chloro-3-isocyanato-2-methylbenzene?
The molecular weight of 1-Chloro-3-isocyanato-2-methylbenzene is 167.01 g/mol.
Where can I buy 1-Chloro-3-isocyanato-2-methylbenzene?
You can request a quote for 1-Chloro-3-isocyanato-2-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-3-isocyanato-2-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-3-isocyanato-2-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.