Benzoic acid, p-nitro-, 2-chloroethyl ester
TL;DR: Benzoic acid, p-nitro-, 2-chloroethyl ester (CAS 949-03-1) is a chemical compound with molecular formula C9H8ClNO4 and molecular weight 229.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloroethyl 4-nitrobenzoate
Also Known As: 2-chloroethyl 4-nitrobenzoate, Benzoic acid, p-nitro-, 2-chloroethyl ester, Ethanol, 2-chloro, 4-nitrobenzoate, Ethanol, 2-chloro-, p-nitrobenzoate, 4-Nitrobenzoic acid 2-chloroethyl ester
| Molecular Formula | C9H8ClNO4 |
|---|---|
| Molecular Weight | 229.01 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 229.01419 |
| Heavy Atoms | 15 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 949-03-1 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)OCCCl)[N+](=O)[O-] |
| InChIKey | BUIVPELJVUWILR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, p-nitro-, 2-chloroethyl ester (CAS 949-03-1), with molecular formula C9H8ClNO4 and molecular weight 229.01 g/mol. IUPAC: 2-chloroethyl 4-nitrobenzoate.
Chemical Property Profile of Benzoic acid, p-nitro-, 2-chloroethyl ester
Property Insights of Benzoic acid, p-nitro-, 2-chloroethyl ester
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, p-nitro-, 2-chloroethyl ester. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, p-nitro-, 2-chloroethyl ester. Following Lipinski's Rule of Five, Benzoic acid, p-nitro-, 2-chloroethyl ester 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 Benzoic acid, p-nitro-, 2-chloroethyl ester?
The CAS number of Benzoic acid, p-nitro-, 2-chloroethyl ester is 949-03-1.
What is the molecular formula of Benzoic acid, p-nitro-, 2-chloroethyl ester?
The molecular formula of Benzoic acid, p-nitro-, 2-chloroethyl ester is C9H8ClNO4.
What is the molecular weight of Benzoic acid, p-nitro-, 2-chloroethyl ester?
The molecular weight of Benzoic acid, p-nitro-, 2-chloroethyl ester is 229.01 g/mol.
Where can I buy Benzoic acid, p-nitro-, 2-chloroethyl ester?
You can request a quote for Benzoic acid, p-nitro-, 2-chloroethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, p-nitro-, 2-chloroethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, p-nitro-, 2-chloroethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.