Methyl 2-cyano-4-fluorobenzoate
TL;DR: Methyl 2-cyano-4-fluorobenzoate (CAS 127510-96-7) is a chemical compound with molecular formula C9H6FNO2 and molecular weight 179.03825 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-cyano-4-fluorobenzoate
Also Known As: METHYL 2-CYANO-4-FLUOROBENZOATE, Benzoic acid, 2-cyano-4-fluoro-, methyl ester, Methyl 2-cyano-4-fluoro-benzoate, 5348AA, 2-Cyano-4-fluorobenzoic acid methy ester
Technical Specifications
| Molecular Formula | C9H6FNO2 |
| Molecular Weight | 179.03825 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.03825 Da |
| Heavy Atoms | 13 |
| Complexity | 245.0 |
| SMILES | COC(=O)C1=C(C=C(C=C1)F)C#N |
| InChIKey | BCYCPVRVZPDHEC-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2-cyano-4-fluorobenzoate
Property Insights of Methyl 2-cyano-4-fluorobenzoate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-4-fluorobenzoate. With a topological polar surface area (TPSA) of 50.1 Ų, Methyl 2-cyano-4-fluorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-cyano-4-fluorobenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Methyl 2-cyano-4-fluorobenzoate?
The CAS number of Methyl 2-cyano-4-fluorobenzoate is 127510-96-7.
What is the molecular formula of Methyl 2-cyano-4-fluorobenzoate?
The molecular formula of Methyl 2-cyano-4-fluorobenzoate is C9H6FNO2.
What is the molecular weight of Methyl 2-cyano-4-fluorobenzoate?
The molecular weight of Methyl 2-cyano-4-fluorobenzoate is 179.03825 g/mol.
Where can I buy Methyl 2-cyano-4-fluorobenzoate?
You can request a quote for Methyl 2-cyano-4-fluorobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-cyano-4-fluorobenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-cyano-4-fluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.