Methyl 4-fluoro-2-isocyanobenzoate
TL;DR: Methyl 4-fluoro-2-isocyanobenzoate (CAS 1030269-20-5) 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 4-fluoro-2-isocyanobenzoate
Also Known As: methyl 4-fluoro-2-isocyanobenzoate, Methyl-2-isocyano-4-fluorobenzoate, methyl-2-isocyano-4-fluor-benzoate, Methyl 4-fluoro-2-isocyano-benzoate
Technical Specifications
| Molecular Formula | C9H6FNO2 |
| Molecular Weight | 179.03825 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 30.7 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)[N+]#[C-] |
| InChIKey | IKJNCXMFASGKBV-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-fluoro-2-isocyanobenzoate
Property Insights of Methyl 4-fluoro-2-isocyanobenzoate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-fluoro-2-isocyanobenzoate. With a topological polar surface area (TPSA) of 30.7 Ų, Methyl 4-fluoro-2-isocyanobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-fluoro-2-isocyanobenzoate 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 4-fluoro-2-isocyanobenzoate?
The CAS number of Methyl 4-fluoro-2-isocyanobenzoate is 1030269-20-5.
What is the molecular formula of Methyl 4-fluoro-2-isocyanobenzoate?
The molecular formula of Methyl 4-fluoro-2-isocyanobenzoate is C9H6FNO2.
What is the molecular weight of Methyl 4-fluoro-2-isocyanobenzoate?
The molecular weight of Methyl 4-fluoro-2-isocyanobenzoate is 179.03825 g/mol.
Where can I buy Methyl 4-fluoro-2-isocyanobenzoate?
You can request a quote for Methyl 4-fluoro-2-isocyanobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-fluoro-2-isocyanobenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-fluoro-2-isocyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.