4-(Chloromethyl)-2-nitrotoluene
TL;DR: 4-(Chloromethyl)-2-nitrotoluene (CAS 84540-61-4) 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.
4-(chloromethyl)-1-methyl-2-nitrobenzene
Also Known As: 4-Methyl-3-nitrobenzyl chloride, 4-(Chloromethyl)-1-methyl-2-nitrobenzene, Phenyltrifluorosilane, 4-(Chloromethyl)-2-nitrotoluene, 4-Methyl-3-nitrobenzylchloride
| Molecular Formula | C8H8ClNO2 |
|---|---|
| Molecular Weight | 185.02 g/mol |
| LogP | 2.5 |
| 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 | 84540-61-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)CCl)[N+](=O)[O-] |
| InChIKey | DLTKEOYTIZIUKD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Chloromethyl)-2-nitrotoluene (CAS 84540-61-4), with molecular formula C8H8ClNO2 and molecular weight 185.02 g/mol. IUPAC: 4-(chloromethyl)-1-methyl-2-nitrobenzene.
Chemical Property Profile of 4-(Chloromethyl)-2-nitrotoluene
Property Insights of 4-(Chloromethyl)-2-nitrotoluene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Chloromethyl)-2-nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, 4-(Chloromethyl)-2-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Chloromethyl)-2-nitrotoluene 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 4-(Chloromethyl)-2-nitrotoluene?
The CAS number of 4-(Chloromethyl)-2-nitrotoluene is 84540-61-4.
What is the molecular formula of 4-(Chloromethyl)-2-nitrotoluene?
The molecular formula of 4-(Chloromethyl)-2-nitrotoluene is C8H8ClNO2.
What is the molecular weight of 4-(Chloromethyl)-2-nitrotoluene?
The molecular weight of 4-(Chloromethyl)-2-nitrotoluene is 185.02 g/mol.
Where can I buy 4-(Chloromethyl)-2-nitrotoluene?
You can request a quote for 4-(Chloromethyl)-2-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Chloromethyl)-2-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 4-(Chloromethyl)-2-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.