Benzoic acid, 3-methyl-, 4-cyanophenyl ester
TL;DR: Benzoic acid, 3-methyl-, 4-cyanophenyl ester (CAS 89434-74-2) is a chemical compound with molecular formula C15H11NO2 and molecular weight 237.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-cyanophenyl) 3-methylbenzoate
Also Known As: (4-cyanophenyl) 3-methylbenzoate, Benzoic acid, 3-methyl-, 4-cyanophenyl ester, m-Toluic acid, 4-cyanophenyl ester, 4-CYANOPHENYL 3-METHYLBENZOATE, m-Toluylic acid, 4-cyanophenyl ester
| Molecular Formula | C15H11NO2 |
|---|---|
| Molecular Weight | 237.08 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 237.07898 |
| Heavy Atoms | 18 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 89434-74-2 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)OC2=CC=C(C=C2)C#N |
| InChIKey | MXIPYKKEKKPXKQ-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3-methyl-, 4-cyanophenyl ester (CAS 89434-74-2), with molecular formula C15H11NO2 and molecular weight 237.08 g/mol. IUPAC: (4-cyanophenyl) 3-methylbenzoate.
Chemical Property Profile of Benzoic acid, 3-methyl-, 4-cyanophenyl ester
Property Insights of Benzoic acid, 3-methyl-, 4-cyanophenyl ester
The XLogP value of 4.0 indicates that Benzoic acid, 3-methyl-, 4-cyanophenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Benzoic acid, 3-methyl-, 4-cyanophenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-methyl-, 4-cyanophenyl ester has 0 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 Benzoic acid, 3-methyl-, 4-cyanophenyl ester?
The CAS number of Benzoic acid, 3-methyl-, 4-cyanophenyl ester is 89434-74-2.
What is the molecular formula of Benzoic acid, 3-methyl-, 4-cyanophenyl ester?
The molecular formula of Benzoic acid, 3-methyl-, 4-cyanophenyl ester is C15H11NO2.
What is the molecular weight of Benzoic acid, 3-methyl-, 4-cyanophenyl ester?
The molecular weight of Benzoic acid, 3-methyl-, 4-cyanophenyl ester is 237.08 g/mol.
Where can I buy Benzoic acid, 3-methyl-, 4-cyanophenyl ester?
You can request a quote for Benzoic acid, 3-methyl-, 4-cyanophenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-methyl-, 4-cyanophenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-methyl-, 4-cyanophenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.