2-Chloro-4-nitrotoluene
TL;DR: 2-Chloro-4-nitrotoluene (CAS 121-86-8) is a chemical compound with molecular formula C7H6ClNO2 and molecular weight 171.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-1-methyl-4-nitrobenzene
Also Known As: 2-CHLORO-4-NITROTOLUENE, 2-Chloro-1-methyl-4-nitrobenzene, o-Chloro-p-nitrotoluol, 2,4-Chloronitrotoluene, Toluene, 2-chloro-4-nitro-
| Molecular Formula | C7H6ClNO2 |
|---|---|
| Molecular Weight | 171.01 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 171.00871 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
| Melting Point | 68 °C |
| Boiling Point | 260 °C AT 760 MM HG |
| Solubility | SOL IN ALCOHOL, ETHER |
| Flash Point | 138 °C |
| Vapor Pressure | 0.01 [mmHg] |
| Refractive Index | 1.5470 AT 69 °C |
Chemical Identifiers
| CAS Number | 121-86-8 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])Cl |
| InChIKey | LLYXJBROWQDVMI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-4-nitrotoluene (CAS 121-86-8), with molecular formula C7H6ClNO2 and molecular weight 171.01 g/mol. IUPAC: 2-chloro-1-methyl-4-nitrobenzene.
Chemical Property Profile of 2-Chloro-4-nitrotoluene
Property Insights of 2-Chloro-4-nitrotoluene
The XLogP value of 3.4 indicates that 2-Chloro-4-nitrotoluene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 2-Chloro-4-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-4-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 2-Chloro-4-nitrotoluene?
The CAS number of 2-Chloro-4-nitrotoluene is 121-86-8.
What is the molecular formula of 2-Chloro-4-nitrotoluene?
The molecular formula of 2-Chloro-4-nitrotoluene is C7H6ClNO2.
What is the molecular weight of 2-Chloro-4-nitrotoluene?
The molecular weight of 2-Chloro-4-nitrotoluene is 171.01 g/mol.
Where can I buy 2-Chloro-4-nitrotoluene?
You can request a quote for 2-Chloro-4-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-4-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-4-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.