1-Bromo-2-isothiocyanatobenzene
TL;DR: 1-Bromo-2-isothiocyanatobenzene (CAS 64217-61-4) is a chemical compound with molecular formula C7H4BrNS and molecular weight 212.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-2-isothiocyanatobenzene
Also Known As: 2-Bromophenyl isothiocyanate, 1-Bromo-2-isothiocyanatobenzene, 2-Bromophenylisothiocyanate, Bromoisothiocyanatobenzene, Benzene, 1-bromo-2-isothiocyanato-
| Molecular Formula | C7H4BrNS |
|---|---|
| Molecular Weight | 212.92 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 212.92477 |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 64217-61-4 |
|---|---|
| SMILES | C1=CC=C(C(=C1)N=C=S)Br |
| InChIKey | PAFORXDSYWMYGP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Bromo-2-isothiocyanatobenzene (CAS 64217-61-4), with molecular formula C7H4BrNS and molecular weight 212.92 g/mol. IUPAC: 1-bromo-2-isothiocyanatobenzene.
Chemical Property Profile of 1-Bromo-2-isothiocyanatobenzene
Property Insights of 1-Bromo-2-isothiocyanatobenzene
The XLogP value of 4.0 indicates that 1-Bromo-2-isothiocyanatobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 1-Bromo-2-isothiocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-2-isothiocyanatobenzene 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 1-Bromo-2-isothiocyanatobenzene?
The CAS number of 1-Bromo-2-isothiocyanatobenzene is 64217-61-4.
What is the molecular formula of 1-Bromo-2-isothiocyanatobenzene?
The molecular formula of 1-Bromo-2-isothiocyanatobenzene is C7H4BrNS.
What is the molecular weight of 1-Bromo-2-isothiocyanatobenzene?
The molecular weight of 1-Bromo-2-isothiocyanatobenzene is 212.92 g/mol.
Where can I buy 1-Bromo-2-isothiocyanatobenzene?
You can request a quote for 1-Bromo-2-isothiocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Bromo-2-isothiocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Bromo-2-isothiocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.