4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester
TL;DR: 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester (CAS 52805-48-8) is a chemical compound with molecular formula C21H17NO5 and molecular weight 363.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,4-dimethylphenyl) 4-(4-nitrophenoxy)benzoate
Also Known As: 3,4-Dimethylphenyl 4-(4-nitrophenoxy)benzoate, 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester, (3,4-dimethylphenyl) 4-(4-nitrophenoxy)benzoate, BAS 00260722, 3,4-dimethylphenyl 4-{4-nitrophenoxy}benzoate
| Molecular Formula | C21H17NO5 |
|---|---|
| Molecular Weight | 363.11 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 81.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 363.1107 |
| Heavy Atoms | 27 |
| Complexity | 503.0 |
Chemical Identifiers
| CAS Number | 52805-48-8 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-])C |
| InChIKey | AIFDUKAOZPFNSK-UHFFFAOYSA-N |
Product Overview
4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester (CAS 52805-48-8), with molecular formula C21H17NO5 and molecular weight 363.11 g/mol. IUPAC: (3,4-dimethylphenyl) 4-(4-nitrophenoxy)benzoate.
Chemical Property Profile of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester
Property Insights of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester
The XLogP value of 5.4 indicates that 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester. Following Lipinski's Rule of Five, 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester?
The CAS number of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester is 52805-48-8.
What is the molecular formula of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester?
The molecular formula of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester is C21H17NO5.
What is the molecular weight of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester?
The molecular weight of 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester is 363.11 g/mol.
Where can I buy 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester?
You can request a quote for 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Nitro-phenoxy)-benzoic acid 3,4-dimethyl-phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.