4-Methylbenzoate
TL;DR: 4-Methylbenzoate (CAS 5118-31-0) is a chemical compound with molecular formula C8H7O2- and molecular weight 135.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzoate
Also Known As: 4-Methylbenzoate, p-Toluate, p-methylbenzoate, Toluate, Crithminic acid
| Molecular Formula | C8H7O2- |
|---|---|
| Molecular Weight | 135.04 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 40.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 135.0446 |
| Heavy Atoms | 10 |
| Complexity | 118.0 |
Chemical Identifiers
| CAS Number | 5118-31-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)[O-] |
| InChIKey | LPNBBFKOUUSUDB-UHFFFAOYSA-M |
Product Overview
4-Methylbenzoate (CAS 5118-31-0), with molecular formula C8H7O2- and molecular weight 135.04 g/mol. IUPAC: 4-methylbenzoate.
Chemical Property Profile of 4-Methylbenzoate
Property Insights of 4-Methylbenzoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzoate. With a topological polar surface area (TPSA) of 40.1 Ų, 4-Methylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylbenzoate has 0 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 4-Methylbenzoate?
The CAS number of 4-Methylbenzoate is 5118-31-0.
What is the molecular formula of 4-Methylbenzoate?
The molecular formula of 4-Methylbenzoate is C8H7O2-.
What is the molecular weight of 4-Methylbenzoate?
The molecular weight of 4-Methylbenzoate is 135.04 g/mol.
Where can I buy 4-Methylbenzoate?
You can request a quote for 4-Methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.