4-Bromo-3-chlorophenyl isothiocyanate
TL;DR: 4-Bromo-3-chlorophenyl isothiocyanate (CAS 32118-33-5) is a chemical compound with molecular formula C7H3BrClNS and molecular weight 246.89 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-2-chloro-4-isothiocyanatobenzene
Also Known As: 4-Bromo-3-chlorophenyl isothiocyanate, 1-Bromo-2-chloro-4-isothiocyanatobenzene, 4-Bromo-3-chlorophenylisothiocyanate, 4-Bromo-2-chlorophenyl isothiocyanate, 4-Bromo-3-chloroiodobenzene
| Molecular Formula | C7H3BrClNS |
|---|---|
| Molecular Weight | 246.89 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 246.8858 |
| Heavy Atoms | 11 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 32118-33-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=S)Cl)Br |
| InChIKey | NYJNWHXQEZOISL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromo-3-chlorophenyl isothiocyanate (CAS 32118-33-5), with molecular formula C7H3BrClNS and molecular weight 246.89 g/mol. IUPAC: 1-bromo-2-chloro-4-isothiocyanatobenzene.
Chemical Property Profile of 4-Bromo-3-chlorophenyl isothiocyanate
Property Insights of 4-Bromo-3-chlorophenyl isothiocyanate
The XLogP value of 4.6 indicates that 4-Bromo-3-chlorophenyl isothiocyanate 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-Bromo-3-chlorophenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-3-chlorophenyl isothiocyanate 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-Bromo-3-chlorophenyl isothiocyanate?
The CAS number of 4-Bromo-3-chlorophenyl isothiocyanate is 32118-33-5.
What is the molecular formula of 4-Bromo-3-chlorophenyl isothiocyanate?
The molecular formula of 4-Bromo-3-chlorophenyl isothiocyanate is C7H3BrClNS.
What is the molecular weight of 4-Bromo-3-chlorophenyl isothiocyanate?
The molecular weight of 4-Bromo-3-chlorophenyl isothiocyanate is 246.89 g/mol.
Where can I buy 4-Bromo-3-chlorophenyl isothiocyanate?
You can request a quote for 4-Bromo-3-chlorophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-3-chlorophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-3-chlorophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.