Benzoyl isocyanate
TL;DR: Benzoyl isocyanate (CAS 4461-33-0) is a chemical compound with molecular formula C8H5NO2 and molecular weight 147.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzoyl isocyanate
Also Known As: Benzoyl isocyanate, Benzoylisocyanate, benzoyl isocynate, PhCONCO, oxophenylmethanisocyanate
| Molecular Formula | C8H5NO2 |
|---|---|
| Molecular Weight | 147.03 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 147.03203 |
| Heavy Atoms | 11 |
| Complexity | 188.0 |
Chemical Identifiers
| CAS Number | 4461-33-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)N=C=O |
| InChIKey | LURYMYITPCOQAU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoyl isocyanate (CAS 4461-33-0), with molecular formula C8H5NO2 and molecular weight 147.03 g/mol. IUPAC: benzoyl isocyanate.
Chemical Property Profile of Benzoyl isocyanate
Property Insights of Benzoyl isocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoyl isocyanate. With a topological polar surface area (TPSA) of 46.5 Ų, Benzoyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoyl isocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoyl isocyanate?
The CAS number of Benzoyl isocyanate is 4461-33-0.
What is the molecular formula of Benzoyl isocyanate?
The molecular formula of Benzoyl isocyanate is C8H5NO2.
What is the molecular weight of Benzoyl isocyanate?
The molecular weight of Benzoyl isocyanate is 147.03 g/mol.
Where can I buy Benzoyl isocyanate?
You can request a quote for Benzoyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for Benzoyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.