3-Isopropoxy-4-nitrotoluene
TL;DR: 3-Isopropoxy-4-nitrotoluene (CAS 126802-98-0) is a chemical compound with molecular formula C10H13NO3 and molecular weight 195.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-1-nitro-2-propan-2-yloxybenzene
Also Known As: 3-Isopropoxy-4-nitrotoluene, 2-Isopropoxy-4-methyl-1-nitrobenzene, 2-Isopropoxy-4-methyl-1-nitrobenzene #, 4-methyl-1-nitro-2-propan-2-yloxybenzene, 5-methyl-1-(1-methylethoxy)-2-nitrobenzene
| Molecular Formula | C10H13NO3 |
|---|---|
| Molecular Weight | 195.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 55.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 195.08954 |
| Heavy Atoms | 14 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 126802-98-0 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])OC(C)C |
| InChIKey | HVTKUNLQHNBWIQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Isopropoxy-4-nitrotoluene (CAS 126802-98-0), with molecular formula C10H13NO3 and molecular weight 195.09 g/mol. IUPAC: 4-methyl-1-nitro-2-propan-2-yloxybenzene.
Chemical Property Profile of 3-Isopropoxy-4-nitrotoluene
Property Insights of 3-Isopropoxy-4-nitrotoluene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isopropoxy-4-nitrotoluene. With a topological polar surface area (TPSA) of 55.1 Ų, 3-Isopropoxy-4-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isopropoxy-4-nitrotoluene has 0 hydrogen bond donor(s) and 3 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 3-Isopropoxy-4-nitrotoluene?
The CAS number of 3-Isopropoxy-4-nitrotoluene is 126802-98-0.
What is the molecular formula of 3-Isopropoxy-4-nitrotoluene?
The molecular formula of 3-Isopropoxy-4-nitrotoluene is C10H13NO3.
What is the molecular weight of 3-Isopropoxy-4-nitrotoluene?
The molecular weight of 3-Isopropoxy-4-nitrotoluene is 195.09 g/mol.
Where can I buy 3-Isopropoxy-4-nitrotoluene?
You can request a quote for 3-Isopropoxy-4-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isopropoxy-4-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 3-Isopropoxy-4-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.