3'-Nitro-4'-methylacetophenone
TL;DR: 3'-Nitro-4'-methylacetophenone (CAS 5333-27-7) 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-methyl-3-nitrophenyl)ethanone
Also Known As: 1-(4-Methyl-3-nitrophenyl)ethanone, 4'-Methyl-3'-nitroacetophenone, 4-METHYL-3-NITROACETOPHENONE, 1-(4-methyl-3-nitrophenyl)ethan-1-one, Ethanone, 1-(4-methyl-3-nitrophenyl)-
| Molecular Formula | C9H9NO3 |
|---|---|
| Molecular Weight | 179.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.05824 |
| Heavy Atoms | 13 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 5333-27-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)C)[N+](=O)[O-] |
| InChIKey | YRBBMDOBWRUMEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3'-Nitro-4'-methylacetophenone (CAS 5333-27-7), with molecular formula C9H9NO3 and molecular weight 179.06 g/mol. IUPAC: 1-(4-methyl-3-nitrophenyl)ethanone.
Chemical Property Profile of 3'-Nitro-4'-methylacetophenone
Property Insights of 3'-Nitro-4'-methylacetophenone
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3'-Nitro-4'-methylacetophenone. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3'-Nitro-4'-methylacetophenone. Following Lipinski's Rule of Five, 3'-Nitro-4'-methylacetophenone 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 3'-Nitro-4'-methylacetophenone?
The CAS number of 3'-Nitro-4'-methylacetophenone is 5333-27-7.
What is the molecular formula of 3'-Nitro-4'-methylacetophenone?
The molecular formula of 3'-Nitro-4'-methylacetophenone is C9H9NO3.
What is the molecular weight of 3'-Nitro-4'-methylacetophenone?
The molecular weight of 3'-Nitro-4'-methylacetophenone is 179.06 g/mol.
Where can I buy 3'-Nitro-4'-methylacetophenone?
You can request a quote for 3'-Nitro-4'-methylacetophenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3'-Nitro-4'-methylacetophenone?
Yes, KEHONG BIO provides custom synthesis services for 3'-Nitro-4'-methylacetophenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.