Benzyl 2-nitroacetate
TL;DR: Benzyl 2-nitroacetate (CAS 30563-27-0) is a chemical compound with molecular formula C9H9NO4 and molecular weight 195.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-nitroacetate
Also Known As: benzyl 2-nitroacetate, benzyl nitroacetate, Nitroacetic acid benzyl ester, Acetic acid, 2-nitro-,phenylmethyl ester, J1.045.342I
| Molecular Formula | C9H9NO4 |
|---|---|
| Molecular Weight | 195.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 195.05316 |
| Heavy Atoms | 14 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 30563-27-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)C[N+](=O)[O-] |
| InChIKey | BJADPMIJHRXIRO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 2-nitroacetate (CAS 30563-27-0), with molecular formula C9H9NO4 and molecular weight 195.05 g/mol. IUPAC: benzyl 2-nitroacetate.
Chemical Property Profile of Benzyl 2-nitroacetate
Property Insights of Benzyl 2-nitroacetate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 2-nitroacetate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 2-nitroacetate. Following Lipinski's Rule of Five, Benzyl 2-nitroacetate 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 Benzyl 2-nitroacetate?
The CAS number of Benzyl 2-nitroacetate is 30563-27-0.
What is the molecular formula of Benzyl 2-nitroacetate?
The molecular formula of Benzyl 2-nitroacetate is C9H9NO4.
What is the molecular weight of Benzyl 2-nitroacetate?
The molecular weight of Benzyl 2-nitroacetate is 195.05 g/mol.
Where can I buy Benzyl 2-nitroacetate?
You can request a quote for Benzyl 2-nitroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 2-nitroacetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 2-nitroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.