2-Phenylethyl 4-nitrobenzoate
TL;DR: 2-Phenylethyl 4-nitrobenzoate (CAS 57455-00-2) is a chemical compound with molecular formula C15H13NO4 and molecular weight 271.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylethyl 4-nitrobenzoate
Also Known As: 2-Phenylethyl 4-nitrobenzoate, phenethyl 4-nitrobenzoate, 2-Phenylethyl 4-nitrobenzoate #, 4-Nitrobenzoic acid phenethyl ester, 4-nitro-benzoic acid phenethyl ester
| Molecular Formula | C15H13NO4 |
|---|---|
| Molecular Weight | 271.08 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 271.08447 |
| Heavy Atoms | 20 |
| Complexity | 325.0 |
Chemical Identifiers
| CAS Number | 57455-00-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | WFYVRFBHTYEHJV-UHFFFAOYSA-N |
Product Overview
2-Phenylethyl 4-nitrobenzoate (CAS 57455-00-2), with molecular formula C15H13NO4 and molecular weight 271.08 g/mol. IUPAC: 2-phenylethyl 4-nitrobenzoate.
Chemical Property Profile of 2-Phenylethyl 4-nitrobenzoate
Property Insights of 2-Phenylethyl 4-nitrobenzoate
The XLogP value of 3.8 indicates that 2-Phenylethyl 4-nitrobenzoate 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-Phenylethyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 2-Phenylethyl 4-nitrobenzoate has 0 hydrogen bond donor(s) and 4 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-Phenylethyl 4-nitrobenzoate?
The CAS number of 2-Phenylethyl 4-nitrobenzoate is 57455-00-2.
What is the molecular formula of 2-Phenylethyl 4-nitrobenzoate?
The molecular formula of 2-Phenylethyl 4-nitrobenzoate is C15H13NO4.
What is the molecular weight of 2-Phenylethyl 4-nitrobenzoate?
The molecular weight of 2-Phenylethyl 4-nitrobenzoate is 271.08 g/mol.
Where can I buy 2-Phenylethyl 4-nitrobenzoate?
You can request a quote for 2-Phenylethyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Phenylethyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Phenylethyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.