Butyl 4-isocyanatobenzoate
TL;DR: Butyl 4-isocyanatobenzoate (CAS 102561-47-7) is a chemical compound with molecular formula C12H13NO3 and molecular weight 219.08954 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butyl 4-isocyanatobenzoate
Also Known As: Butyl 4-isocyanatobenzoate, 4-(n-Butoxycarbonyl)Phenyl Isocyanate, Benzoic acid, 4-isocyanato-, butyl ester, 4-(n-butoxycarbonyl)phenylisocyanate, 4-(carbobutoxy)phenyl isocyanate
Technical Specifications
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.08954 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 219.08954 Da |
| Heavy Atoms | 16 |
| Complexity | 263.0 |
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)N=C=O |
| InChIKey | PVCGQSQNUXNTNA-UHFFFAOYSA-N |
Chemical Property Profile of Butyl 4-isocyanatobenzoate
Property Insights of Butyl 4-isocyanatobenzoate
The XLogP value of 4.7 indicates that Butyl 4-isocyanatobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.7 Ų, Butyl 4-isocyanatobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl 4-isocyanatobenzoate 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 Butyl 4-isocyanatobenzoate?
The CAS number of Butyl 4-isocyanatobenzoate is 102561-47-7.
What is the molecular formula of Butyl 4-isocyanatobenzoate?
The molecular formula of Butyl 4-isocyanatobenzoate is C12H13NO3.
What is the molecular weight of Butyl 4-isocyanatobenzoate?
The molecular weight of Butyl 4-isocyanatobenzoate is 219.08954 g/mol.
Where can I buy Butyl 4-isocyanatobenzoate?
You can request a quote for Butyl 4-isocyanatobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butyl 4-isocyanatobenzoate?
Yes, CoreyChem provides custom synthesis services for Butyl 4-isocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.