3-Methylbenzoic acid
TL;DR: 3-Methylbenzoic acid (CAS 99-04-7) is a chemical compound with molecular formula C8H8O2 and molecular weight 136.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbenzoic acid
Also Known As: 3-Methylbenzoic acid, M-TOLUIC ACID, m-Toluylic acid, 3-Toluic acid, meta-Toluic acid
| Molecular Formula | C8H8O2 |
|---|---|
| Molecular Weight | 136.05 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 136.05243 |
| Heavy Atoms | 10 |
| Complexity | 131.0 |
| Melting Point | 232 to 112.8 °C |
| Boiling Point | 262.2 °C at 760 mmHg (sublimes) |
| Density | 1.054 at 112.2 °C |
| Solubility | less than 1 mg/mL at 66 °F (NTP, 1992) |
| Vapor Pressure | 1 mmHg at 97.2 °C |
Chemical Identifiers
| CAS Number | 99-04-7 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)O |
| InChIKey | GPSDUZXPYCFOSQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbenzoic acid (CAS 99-04-7), with molecular formula C8H8O2 and molecular weight 136.05 g/mol. IUPAC: 3-methylbenzoic acid.
Chemical Property Profile of 3-Methylbenzoic acid
Property Insights of 3-Methylbenzoic acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylbenzoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Methylbenzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbenzoic acid has 1 hydrogen bond donor(s) and 2 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-Methylbenzoic acid?
The CAS number of 3-Methylbenzoic acid is 99-04-7.
What is the molecular formula of 3-Methylbenzoic acid?
The molecular formula of 3-Methylbenzoic acid is C8H8O2.
What is the molecular weight of 3-Methylbenzoic acid?
The molecular weight of 3-Methylbenzoic acid is 136.05 g/mol.
Where can I buy 3-Methylbenzoic acid?
You can request a quote for 3-Methylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.