Methyl 4-(nitromethyl)benzoate
TL;DR: Methyl 4-(nitromethyl)benzoate (CAS 54833-06-6) 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.
methyl 4-(nitromethyl)benzoate
Also Known As: Methyl 4-(nitromethyl)benzoate, Methyl 4-(nitromethyl)benzoate #, 4-(Nitromethyl)benzoic acid methyl ester, 4-Nitromethylbenzoic acid methyl ester, Benzoic acid, 4-(nitromethyl)-, methyl ester
| Molecular Formula | C9H9NO4 |
|---|---|
| Molecular Weight | 195.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 195.05316 |
| Heavy Atoms | 14 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 54833-06-6 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C[N+](=O)[O-] |
| InChIKey | CMQVUFLONNTQEY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(nitromethyl)benzoate (CAS 54833-06-6), with molecular formula C9H9NO4 and molecular weight 195.05 g/mol. IUPAC: methyl 4-(nitromethyl)benzoate.
Chemical Property Profile of Methyl 4-(nitromethyl)benzoate
Property Insights of Methyl 4-(nitromethyl)benzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(nitromethyl)benzoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(nitromethyl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(nitromethyl)benzoate 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 Methyl 4-(nitromethyl)benzoate?
The CAS number of Methyl 4-(nitromethyl)benzoate is 54833-06-6.
What is the molecular formula of Methyl 4-(nitromethyl)benzoate?
The molecular formula of Methyl 4-(nitromethyl)benzoate is C9H9NO4.
What is the molecular weight of Methyl 4-(nitromethyl)benzoate?
The molecular weight of Methyl 4-(nitromethyl)benzoate is 195.05 g/mol.
Where can I buy Methyl 4-(nitromethyl)benzoate?
You can request a quote for Methyl 4-(nitromethyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(nitromethyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(nitromethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.