1-(4-Methylphenyl)-2-nitroethanone
TL;DR: 1-(4-Methylphenyl)-2-nitroethanone (CAS 6957-59-1) is a chemical compound with molecular formula C9H9NO3 and molecular weight 179.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-methylphenyl)-2-nitroethanone
Also Known As: 1-(4-methylphenyl)-2-nitroethanone, 2-nitro-1-(p-tolyl)-ethanone, 2-nitro-1-(4-tolyl)-1-ethanone, 1-(4-methylphenyl)-2-nitroethan-1-one, 4 -Methyl-alpha-nitroacetophenone
| Molecular Formula | C9H9NO3 |
|---|---|
| Molecular Weight | 179.06 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.05824 |
| Heavy Atoms | 13 |
| Complexity | 201.0 |
Chemical Identifiers
| CAS Number | 6957-59-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)C[N+](=O)[O-] |
| InChIKey | CCNOEADSOPKDEL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(4-Methylphenyl)-2-nitroethanone (CAS 6957-59-1), with molecular formula C9H9NO3 and molecular weight 179.06 g/mol. IUPAC: 1-(4-methylphenyl)-2-nitroethanone.
Chemical Property Profile of 1-(4-Methylphenyl)-2-nitroethanone
Property Insights of 1-(4-Methylphenyl)-2-nitroethanone
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Methylphenyl)-2-nitroethanone. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(4-Methylphenyl)-2-nitroethanone. Following Lipinski's Rule of Five, 1-(4-Methylphenyl)-2-nitroethanone has 0 hydrogen bond donor(s) and 3 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 1-(4-Methylphenyl)-2-nitroethanone?
The CAS number of 1-(4-Methylphenyl)-2-nitroethanone is 6957-59-1.
What is the molecular formula of 1-(4-Methylphenyl)-2-nitroethanone?
The molecular formula of 1-(4-Methylphenyl)-2-nitroethanone is C9H9NO3.
What is the molecular weight of 1-(4-Methylphenyl)-2-nitroethanone?
The molecular weight of 1-(4-Methylphenyl)-2-nitroethanone is 179.06 g/mol.
Where can I buy 1-(4-Methylphenyl)-2-nitroethanone?
You can request a quote for 1-(4-Methylphenyl)-2-nitroethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-Methylphenyl)-2-nitroethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Methylphenyl)-2-nitroethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.