4-Methyl-3-nitrobenzoic acid
TL;DR: 4-Methyl-3-nitrobenzoic acid (CAS 96-98-0) is a chemical compound with molecular formula C8H7NO4 and molecular weight 181.0375 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-methyl-3-nitrobenzoic acid
Also Known As: 4-Methyl-3-nitrobenzoic acid, 3-Nitro-p-toluic acid, 3-Nitro-4-methylbenzoic acid, m-Nitro-p-toluic acid, Benzoic acid, 4-methyl-3-nitro-
Application Areas
Top 5 of 15 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7NO4 |
| Molecular Weight | 181.0375 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.0375 Da |
| Heavy Atoms | 13 |
| Complexity | 223.0 |
| Melting Point | 369 to 374 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| SMILES | CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-] |
| InChIKey | BBEWSMNRCUXQRF-UHFFFAOYSA-N |
Product Description
Applications: 4-Methyl-3-nitrobenzoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Methyl-3-nitrobenzoic acid (CAS 96-98-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
4-Methyl-3-nitrobenzoic acid is a heterocyclic building block identified by CAS number 96-98-0 and the molecular formula C8H7NO4 and a molecular weight of 181.04 g/mol. Physically, the compound has a solubility: less than 1 mg/mL at 72 °F (NTP, 1992). It is also known as 4-Methyl-3-nitrobenzoic acid and 3-Nitro-p-toluic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Methyl-3-nitrobenzoic acid
Property Insights of 4-Methyl-3-nitrobenzoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methyl-3-nitrobenzoic acid. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methyl-3-nitrobenzoic acid. Following Lipinski's Rule of Five, 4-Methyl-3-nitrobenzoic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-Methyl-3-nitrobenzoic acid?
The CAS number of 4-Methyl-3-nitrobenzoic acid is 96-98-0.
What is the molecular formula of 4-Methyl-3-nitrobenzoic acid?
The molecular formula of 4-Methyl-3-nitrobenzoic acid is C8H7NO4.
What is the molecular weight of 4-Methyl-3-nitrobenzoic acid?
The molecular weight of 4-Methyl-3-nitrobenzoic acid is 181.0375 g/mol.
What are the applications of 4-Methyl-3-nitrobenzoic acid?
4-Methyl-3-nitrobenzoic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Methyl-3-nitrobenzoic...
Where can I buy 4-Methyl-3-nitrobenzoic acid?
You can request a quote for 4-Methyl-3-nitrobenzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Methyl-3-nitrobenzoic acid?
Yes, CoreyChem provides custom synthesis services for 4-Methyl-3-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.