Benzoic acid, 3-cyano-, methyl ester
TL;DR: Benzoic acid, 3-cyano-, methyl ester (CAS 13531-48-1) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.04768 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-cyanobenzoate
Also Known As: methyl 3-cyanobenzoate, Methyl m-cyanobenzoate, 3-Cyanobenzoic acid methyl ester, Benzoic acid, 3-cyano-, methyl ester, methyl-3-cyanobenzoate
Application Areas
Top 5 of 10 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H7NO2 |
| Molecular Weight | 161.04768 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 161.04768 Da |
| Heavy Atoms | 12 |
| Complexity | 216.0 |
| SMILES | COC(=O)C1=CC=CC(=C1)C#N |
| InChIKey | XPBHWSMZTSSEJE-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 3-cyano-, methyl ester
Property Insights of Benzoic acid, 3-cyano-, methyl ester
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-cyano-, methyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, Benzoic acid, 3-cyano-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-cyano-, methyl 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
What is the CAS number of Benzoic acid, 3-cyano-, methyl ester?
The CAS number of Benzoic acid, 3-cyano-, methyl ester is 13531-48-1.
What is the molecular formula of Benzoic acid, 3-cyano-, methyl ester?
The molecular formula of Benzoic acid, 3-cyano-, methyl ester is C9H7NO2.
What is the molecular weight of Benzoic acid, 3-cyano-, methyl ester?
The molecular weight of Benzoic acid, 3-cyano-, methyl ester is 161.04768 g/mol.
Where can I buy Benzoic acid, 3-cyano-, methyl ester?
You can request a quote for Benzoic acid, 3-cyano-, methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 3-cyano-, methyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 3-cyano-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.