3-Bromo-4-methyl-5-nitro-benzoic acid
TL;DR: 3-Bromo-4-methyl-5-nitro-benzoic acid (CAS 1170019-97-2) is a chemical compound with molecular formula C8H6BrNO4 and molecular weight 258.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-bromo-4-methyl-5-nitrobenzoic acid
Also Known As: 3-bromo-4-methyl-5-nitrobenzoic acid, 3-bromo-4-methyl-5-nitro-benzoic Acid, 2-hentriacontanone, 3-ethoxyisonicotinicacid, Benzoic acid, 3-bromo-4-methyl-5-nitro-
| Molecular Formula | C8H6BrNO4 |
|---|---|
| Molecular Weight | 258.95 g/mol |
| LogP | 2.36392 |
| Topological Polar Surface Area | 80.44 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 258.94803 |
| Heavy Atoms | 14 |
| Complexity | 416.04745 |
Chemical Identifiers
| CAS Number | 1170019-97-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-] |
Product Overview
3-Bromo-4-methyl-5-nitro-benzoic acid (CAS 1170019-97-2), with molecular formula C8H6BrNO4 and molecular weight 258.95 g/mol. IUPAC: 3-bromo-4-methyl-5-nitrobenzoic acid.
Chemical Property Profile of 3-Bromo-4-methyl-5-nitro-benzoic acid
Property Insights of 3-Bromo-4-methyl-5-nitro-benzoic acid
The XLogP value of 2.36392 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Bromo-4-methyl-5-nitro-benzoic acid. The TPSA of 80.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Bromo-4-methyl-5-nitro-benzoic acid. Following Lipinski's Rule of Five, 3-Bromo-4-methyl-5-nitro-benzoic acid has 1 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-Bromo-4-methyl-5-nitro-benzoic acid?
The CAS number of 3-Bromo-4-methyl-5-nitro-benzoic acid is 1170019-97-2.
What is the molecular formula of 3-Bromo-4-methyl-5-nitro-benzoic acid?
The molecular formula of 3-Bromo-4-methyl-5-nitro-benzoic acid is C8H6BrNO4.
What is the molecular weight of 3-Bromo-4-methyl-5-nitro-benzoic acid?
The molecular weight of 3-Bromo-4-methyl-5-nitro-benzoic acid is 258.95 g/mol.
Where can I buy 3-Bromo-4-methyl-5-nitro-benzoic acid?
You can request a quote for 3-Bromo-4-methyl-5-nitro-benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromo-4-methyl-5-nitro-benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromo-4-methyl-5-nitro-benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.