4-Bromobenzylisothiocyanate
TL;DR: 4-Bromobenzylisothiocyanate (CAS 2076-56-4) is a chemical compound with molecular formula C8H6BrNS and molecular weight 226.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-4-(isothiocyanatomethyl)benzene
Also Known As: 4-Bromobenzylisothiocyanate, 1-bromo-4-(isothiocyanatomethyl)benzene, 4-bromobenzyl-isothiocyanate, 4-Bromobenzyl isothiocyanate, 1-bromo-4-isothiocyanatomethyl-benzene
| Molecular Formula | C8H6BrNS |
|---|---|
| Molecular Weight | 226.94 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.94043 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 2076-56-4 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=S)Br |
| InChIKey | LJLVCPAZYKYXCH-UHFFFAOYSA-N |
Product Overview
4-Bromobenzylisothiocyanate (CAS 2076-56-4), with molecular formula C8H6BrNS and molecular weight 226.94 g/mol. IUPAC: 1-bromo-4-(isothiocyanatomethyl)benzene.
Chemical Property Profile of 4-Bromobenzylisothiocyanate
Property Insights of 4-Bromobenzylisothiocyanate
The XLogP value of 3.9 indicates that 4-Bromobenzylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-Bromobenzylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromobenzylisothiocyanate 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-Bromobenzylisothiocyanate?
The CAS number of 4-Bromobenzylisothiocyanate is 2076-56-4.
What is the molecular formula of 4-Bromobenzylisothiocyanate?
The molecular formula of 4-Bromobenzylisothiocyanate is C8H6BrNS.
What is the molecular weight of 4-Bromobenzylisothiocyanate?
The molecular weight of 4-Bromobenzylisothiocyanate is 226.94 g/mol.
Where can I buy 4-Bromobenzylisothiocyanate?
You can request a quote for 4-Bromobenzylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromobenzylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromobenzylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.