2-Bromo-4-methylphenyl isothiocyanate
TL;DR: 2-Bromo-4-methylphenyl isothiocyanate (CAS 19241-39-5) 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.
2-bromo-1-isothiocyanato-4-methylbenzene
Also Known As: 2-Bromo-4-methylphenyl isothiocyanate, 2-Bromo-1-isothiocyanato-4-methylbenzene, Benzene, 2-bromo-1-isothiocyanato-4-methyl-, 2-Bromo-4-methylisothiocyanatobenzene, 2-BROMO-4-METHYLPHENylisoTHIOCYANATE
| 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 | 19241-39-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N=C=S)Br |
| InChIKey | DQXSCOWMTPPFCJ-UHFFFAOYSA-N |
Product Overview
2-Bromo-4-methylphenyl isothiocyanate (CAS 19241-39-5), with molecular formula C8H6BrNS and molecular weight 226.94 g/mol. IUPAC: 2-bromo-1-isothiocyanato-4-methylbenzene.
Chemical Property Profile of 2-Bromo-4-methylphenyl isothiocyanate
Property Insights of 2-Bromo-4-methylphenyl isothiocyanate
The XLogP value of 4.4 indicates that 2-Bromo-4-methylphenyl 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, 2-Bromo-4-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Bromo-4-methylphenyl 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 2-Bromo-4-methylphenyl isothiocyanate?
The CAS number of 2-Bromo-4-methylphenyl isothiocyanate is 19241-39-5.
What is the molecular formula of 2-Bromo-4-methylphenyl isothiocyanate?
The molecular formula of 2-Bromo-4-methylphenyl isothiocyanate is C8H6BrNS.
What is the molecular weight of 2-Bromo-4-methylphenyl isothiocyanate?
The molecular weight of 2-Bromo-4-methylphenyl isothiocyanate is 226.94 g/mol.
Where can I buy 2-Bromo-4-methylphenyl isothiocyanate?
You can request a quote for 2-Bromo-4-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Bromo-4-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromo-4-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.