Methyl 4-(isocyanomethyl)benzoate
TL;DR: Methyl 4-(isocyanomethyl)benzoate (CAS 1030268-89-3) is a chemical compound with molecular formula C10H9NO2 and molecular weight 175.06332 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 4-(isocyanomethyl)benzoate
Also Known As: Methyl 4-(isocyanomethyl)benzoate, Methyl4-(Isocyanomethyl)benzoate
Technical Specifications
| Molecular Formula | C10H9NO2 |
| Molecular Weight | 175.06332 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 175.06332 Da |
| Heavy Atoms | 13 |
| Complexity | 220.0 |
| SMILES | COC(=O)C1=CC=C(C=C1)C[N+]#[C-] |
| InChIKey | GCCMQCWPEPEXFB-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-(isocyanomethyl)benzoate
Property Insights of Methyl 4-(isocyanomethyl)benzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(isocyanomethyl)benzoate. With a topological polar surface area (TPSA) of 30.7 Ų, Methyl 4-(isocyanomethyl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(isocyanomethyl)benzoate 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 Methyl 4-(isocyanomethyl)benzoate?
The CAS number of Methyl 4-(isocyanomethyl)benzoate is 1030268-89-3.
What is the molecular formula of Methyl 4-(isocyanomethyl)benzoate?
The molecular formula of Methyl 4-(isocyanomethyl)benzoate is C10H9NO2.
What is the molecular weight of Methyl 4-(isocyanomethyl)benzoate?
The molecular weight of Methyl 4-(isocyanomethyl)benzoate is 175.06332 g/mol.
Where can I buy Methyl 4-(isocyanomethyl)benzoate?
You can request a quote for Methyl 4-(isocyanomethyl)benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-(isocyanomethyl)benzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-(isocyanomethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.