2-(Chloromethyl)-1-methyl-4-nitrobenzene
TL;DR: 2-(Chloromethyl)-1-methyl-4-nitrobenzene (CAS 6583-90-0) is a chemical compound with molecular formula C8H8ClNO2 and molecular weight 185.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(chloromethyl)-1-methyl-4-nitrobenzene
Also Known As: 2-(chloromethyl)-1-methyl-4-nitrobenzene, 2-Methyl-5-nitrobenzyl chloride, 2- -1-methyl-4-nitrobenzene, Benzene, 2-(chloromethyl)-1-methyl-4-nitro-, 3-chloromethyl-4-methylnitrobenzene
| Molecular Formula | C8H8ClNO2 |
|---|---|
| Molecular Weight | 185.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 185.02435 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 6583-90-0 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])CCl |
| InChIKey | HBCZMIJXNQCIDC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(Chloromethyl)-1-methyl-4-nitrobenzene (CAS 6583-90-0), with molecular formula C8H8ClNO2 and molecular weight 185.02 g/mol. IUPAC: 2-(chloromethyl)-1-methyl-4-nitrobenzene.
Chemical Property Profile of 2-(Chloromethyl)-1-methyl-4-nitrobenzene
Property Insights of 2-(Chloromethyl)-1-methyl-4-nitrobenzene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Chloromethyl)-1-methyl-4-nitrobenzene. With a topological polar surface area (TPSA) of 45.8 Ų, 2-(Chloromethyl)-1-methyl-4-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Chloromethyl)-1-methyl-4-nitrobenzene 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-(Chloromethyl)-1-methyl-4-nitrobenzene?
The CAS number of 2-(Chloromethyl)-1-methyl-4-nitrobenzene is 6583-90-0.
What is the molecular formula of 2-(Chloromethyl)-1-methyl-4-nitrobenzene?
The molecular formula of 2-(Chloromethyl)-1-methyl-4-nitrobenzene is C8H8ClNO2.
What is the molecular weight of 2-(Chloromethyl)-1-methyl-4-nitrobenzene?
The molecular weight of 2-(Chloromethyl)-1-methyl-4-nitrobenzene is 185.02 g/mol.
Where can I buy 2-(Chloromethyl)-1-methyl-4-nitrobenzene?
You can request a quote for 2-(Chloromethyl)-1-methyl-4-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Chloromethyl)-1-methyl-4-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-(Chloromethyl)-1-methyl-4-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.