1-Bromo-4-isothiocyanato-2-methylbenzene
TL;DR: 1-Bromo-4-isothiocyanato-2-methylbenzene (CAS 71672-88-3) 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-isothiocyanato-2-methylbenzene
Also Known As: 4-Bromo-3-methylphenyl isothiocyanate, 1-Bromo-4-isothiocyanato-2-methylbenzene, 1-Bromo-4-isothiocyanato-o-toluene, 4-Bromo-3-methylphenylisothiocyanate, EINECS 275-823-3
| Molecular Formula | C8H6BrNS |
|---|---|
| Molecular Weight | 226.94 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.94043 |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 71672-88-3 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)N=C=S)Br |
| InChIKey | RXWYFLRAEYPAIV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Bromo-4-isothiocyanato-2-methylbenzene (CAS 71672-88-3), with molecular formula C8H6BrNS and molecular weight 226.94 g/mol. IUPAC: 1-bromo-4-isothiocyanato-2-methylbenzene.
Chemical Property Profile of 1-Bromo-4-isothiocyanato-2-methylbenzene
Property Insights of 1-Bromo-4-isothiocyanato-2-methylbenzene
The XLogP value of 4.4 indicates that 1-Bromo-4-isothiocyanato-2-methylbenzene 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-4-isothiocyanato-2-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-4-isothiocyanato-2-methylbenzene 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-4-isothiocyanato-2-methylbenzene?
The CAS number of 1-Bromo-4-isothiocyanato-2-methylbenzene is 71672-88-3.
What is the molecular formula of 1-Bromo-4-isothiocyanato-2-methylbenzene?
The molecular formula of 1-Bromo-4-isothiocyanato-2-methylbenzene is C8H6BrNS.
What is the molecular weight of 1-Bromo-4-isothiocyanato-2-methylbenzene?
The molecular weight of 1-Bromo-4-isothiocyanato-2-methylbenzene is 226.94 g/mol.
Where can I buy 1-Bromo-4-isothiocyanato-2-methylbenzene?
You can request a quote for 1-Bromo-4-isothiocyanato-2-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Bromo-4-isothiocyanato-2-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Bromo-4-isothiocyanato-2-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.