2-Chloro-4-cyanobenzoic acid
TL;DR: 2-Chloro-4-cyanobenzoic acid (CAS 141774-70-1) is a chemical compound with molecular formula C8H4ClNO2 and molecular weight 180.99306 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-chloro-4-cyanobenzoic acid
Also Known As: 2-chloro-4-cyanobenzoic acid, Benzoic acid, 2-chloro-4-cyano-, 2-chloro-4-cyanobenzoicacid, 2-chloro-4-cyano-benzoic acid, Benzoicacid,2-chloro-4-cyano-
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H4ClNO2 |
| Molecular Weight | 180.99306 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.99306 Da |
| Heavy Atoms | 12 |
| Complexity | 232.0 |
| SMILES | C1=CC(=C(C=C1C#N)Cl)C(=O)O |
| InChIKey | VTROYYKGGOPEPS-UHFFFAOYSA-N |
Chemical Property Profile of 2-Chloro-4-cyanobenzoic acid
Property Insights of 2-Chloro-4-cyanobenzoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloro-4-cyanobenzoic acid. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Chloro-4-cyanobenzoic acid. Following Lipinski's Rule of Five, 2-Chloro-4-cyanobenzoic 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
What is the CAS number of 2-Chloro-4-cyanobenzoic acid?
The CAS number of 2-Chloro-4-cyanobenzoic acid is 141774-70-1.
What is the molecular formula of 2-Chloro-4-cyanobenzoic acid?
The molecular formula of 2-Chloro-4-cyanobenzoic acid is C8H4ClNO2.
What is the molecular weight of 2-Chloro-4-cyanobenzoic acid?
The molecular weight of 2-Chloro-4-cyanobenzoic acid is 180.99306 g/mol.
Where can I buy 2-Chloro-4-cyanobenzoic acid?
You can request a quote for 2-Chloro-4-cyanobenzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chloro-4-cyanobenzoic acid?
Yes, CoreyChem provides custom synthesis services for 2-Chloro-4-cyanobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.