异氰酸苄酯
TL;DR: 异氰酸苄酯 (CAS 3173-56-6) is a chemical compound with molecular formula C8H7NO and molecular weight 133.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异氰酸苄酯
isocyanatomethylbenzene
Also Known As: Benzyl isocyanate, (Isocyanatomethyl)benzene, Benzylisocyanate, Isocyanatomethylbenzene, null
| Molecular Formula | C8H7NO |
|---|---|
| Molecular Weight | 133.05 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 133.05276 |
| Heavy Atoms | 10 |
| Complexity | 132.0 |
Chemical Identifiers
| CAS Number | 3173-56-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN=C=O |
| InChIKey | YDNLNVZZTACNJX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异氰酸苄酯 (CAS 3173-56-6), with molecular formula C8H7NO and molecular weight 133.05 g/mol. IUPAC: isocyanatomethylbenzene.
Chemical Property Profile of 异氰酸苄酯
Property Insights of 异氰酸苄酯
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异氰酸苄酯. With a topological polar surface area (TPSA) of 29.4 Ų, 异氰酸苄酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异氰酸苄酯 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 异氰酸苄酯?
The CAS number of 异氰酸苄酯 is 3173-56-6.
What is the molecular formula of 异氰酸苄酯?
The molecular formula of 异氰酸苄酯 is C8H7NO.
What is the molecular weight of 异氰酸苄酯?
The molecular weight of 异氰酸苄酯 is 133.05 g/mol.
Where can I buy 异氰酸苄酯?
You can request a quote for 异氰酸苄酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异氰酸苄酯?
Yes, KEHONG BIO provides custom synthesis services for 异氰酸苄酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.