6-甲基-2-硝基苯甲酸
TL;DR: 6-甲基-2-硝基苯甲酸 (CAS 13506-76-8) is a chemical compound with molecular formula C8H7NO4 and molecular weight 181.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-甲基-2-硝基苯甲酸
2-methyl-6-nitrobenzoic acid
Also Known As: 2-METHYL-6-NITROBENZOIC ACID, 6-Nitro-o-toluic acid, Nitrotoluylsaure, 6-Methyl-2-nitrobenzoic acid, 2-methyl-6-nitro-benzoic acid
| Molecular Formula | C8H7NO4 |
|---|---|
| Molecular Weight | 181.04 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 181.0375 |
| Heavy Atoms | 13 |
| Complexity | 223.0 |
| Melting Point | 309 to 156.1 °C |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 13506-76-8 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O |
| InChIKey | CCXSGQZMYLXTOI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-甲基-2-硝基苯甲酸 (CAS 13506-76-8), with molecular formula C8H7NO4 and molecular weight 181.04 g/mol. IUPAC: 2-methyl-6-nitrobenzoic acid.
Chemical Property Profile of 6-甲基-2-硝基苯甲酸
Property Insights of 6-甲基-2-硝基苯甲酸
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-甲基-2-硝基苯甲酸. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-甲基-2-硝基苯甲酸. Following Lipinski's Rule of Five, 6-甲基-2-硝基苯甲酸 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
Frequently Asked Questions
What is the CAS number of 6-甲基-2-硝基苯甲酸?
The CAS number of 6-甲基-2-硝基苯甲酸 is 13506-76-8.
What is the molecular formula of 6-甲基-2-硝基苯甲酸?
The molecular formula of 6-甲基-2-硝基苯甲酸 is C8H7NO4.
What is the molecular weight of 6-甲基-2-硝基苯甲酸?
The molecular weight of 6-甲基-2-硝基苯甲酸 is 181.04 g/mol.
Where can I buy 6-甲基-2-硝基苯甲酸?
You can request a quote for 6-甲基-2-硝基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-甲基-2-硝基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 6-甲基-2-硝基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.