4-Bromobenzyl isocyanate
TL;DR: 4-Bromobenzyl isocyanate (CAS 302912-23-8) is a chemical compound with molecular formula C8H6BrNO and molecular weight 210.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-4-(isocyanatomethyl)benzene
Also Known As: 4-Bromobenzyl isocyanate, 1-Bromo-4-(isocyanatomethyl)benzene, Benzene, 1-bromo-4-(isocyanatomethyl)-, 4-bromobenzylisocyanate, 4-Bromobenzyl isocyanate, 98%
| Molecular Formula | C8H6BrNO |
|---|---|
| Molecular Weight | 210.96 g/mol |
| LogP | 2.2849 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 210.96329 |
| Heavy Atoms | 11 |
| Complexity | 274.64847 |
Chemical Identifiers
| CAS Number | 302912-23-8 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=O)Br |
Product Overview
4-Bromobenzyl isocyanate (CAS 302912-23-8), with molecular formula C8H6BrNO and molecular weight 210.96 g/mol. IUPAC: 1-bromo-4-(isocyanatomethyl)benzene.
Chemical Property Profile of 4-Bromobenzyl isocyanate
Property Insights of 4-Bromobenzyl isocyanate
The XLogP value of 2.2849 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Bromobenzyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 4-Bromobenzyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromobenzyl 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 4-Bromobenzyl isocyanate?
The CAS number of 4-Bromobenzyl isocyanate is 302912-23-8.
What is the molecular formula of 4-Bromobenzyl isocyanate?
The molecular formula of 4-Bromobenzyl isocyanate is C8H6BrNO.
What is the molecular weight of 4-Bromobenzyl isocyanate?
The molecular weight of 4-Bromobenzyl isocyanate is 210.96 g/mol.
Where can I buy 4-Bromobenzyl isocyanate?
You can request a quote for 4-Bromobenzyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromobenzyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromobenzyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.