(2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate
TL;DR: (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate (CAS 331459-98-4) is a chemical compound with molecular formula C18H18ClNO4 and molecular weight 347.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate
Also Known As: (2-chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate, 2-chloro-5-nitrobenzyl 4-(tert-butyl)benzenecarboxylate, (2-chloro-5-nitrophenyl)methyl4-tert-butylbenzoate, (2-chloro-5-nitro-phenyl)methyl 4-tert-butylbenzoate, (2-chloro-5-nitrophenyl)methyl 4-(tert-butyl)benzoate
| Molecular Formula | C18H18ClNO4 |
|---|---|
| Molecular Weight | 347.09 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 347.09244 |
| Heavy Atoms | 24 |
| Complexity | 449.0 |
Chemical Identifiers
| CAS Number | 331459-98-4 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)[N+](=O)[O-])Cl |
| InChIKey | PXXFDFUHAJDXCW-UHFFFAOYSA-N |
Product Overview
(2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate (CAS 331459-98-4), with molecular formula C18H18ClNO4 and molecular weight 347.09 g/mol. IUPAC: (2-chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate.
Chemical Property Profile of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate
Property Insights of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate
The XLogP value of 5.4 indicates that (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate. Following Lipinski's Rule of Five, (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate?
The CAS number of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate is 331459-98-4.
What is the molecular formula of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate?
The molecular formula of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate is C18H18ClNO4.
What is the molecular weight of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate?
The molecular weight of (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate is 347.09 g/mol.
Where can I buy (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate?
You can request a quote for (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for (2-Chloro-5-nitrophenyl)methyl 4-tert-butylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.