4-Bromo-1-isothiocyanato-2-methylbenzene
TL;DR: 4-Bromo-1-isothiocyanato-2-methylbenzene (CAS 19241-38-4) is a chemical compound with molecular formula C8H6BrNS and molecular weight 226.94043 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-bromo-1-isothiocyanato-2-methylbenzene
Also Known As: 4-Bromo-2-methylphenyl isothiocyanate, 4-Bromo-1-isothiocyanato-2-methylbenzene, 4-Bromo-2-methylphenylisothiocyanate, 4-Bromo-1-isothiocyanato-o-toluene, METHYLD-HOMOALANINATEHCL
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H6BrNS |
| Molecular Weight | 226.94043 g/mol |
| XLogP | 4.4 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.94043 Da |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
| SMILES | CC1=C(C=CC(=C1)Br)N=C=S |
| InChIKey | YASXCQRGYJGIKD-UHFFFAOYSA-N |
Chemical Property Profile of 4-Bromo-1-isothiocyanato-2-methylbenzene
Property Insights of 4-Bromo-1-isothiocyanato-2-methylbenzene
The XLogP value of 4.4 indicates that 4-Bromo-1-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, 4-Bromo-1-isothiocyanato-2-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-1-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
What is the CAS number of 4-Bromo-1-isothiocyanato-2-methylbenzene?
The CAS number of 4-Bromo-1-isothiocyanato-2-methylbenzene is 19241-38-4.
What is the molecular formula of 4-Bromo-1-isothiocyanato-2-methylbenzene?
The molecular formula of 4-Bromo-1-isothiocyanato-2-methylbenzene is C8H6BrNS.
What is the molecular weight of 4-Bromo-1-isothiocyanato-2-methylbenzene?
The molecular weight of 4-Bromo-1-isothiocyanato-2-methylbenzene is 226.94043 g/mol.
Where can I buy 4-Bromo-1-isothiocyanato-2-methylbenzene?
You can request a quote for 4-Bromo-1-isothiocyanato-2-methylbenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Bromo-1-isothiocyanato-2-methylbenzene?
Yes, CoreyChem provides custom synthesis services for 4-Bromo-1-isothiocyanato-2-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.