5-Bromo-1-chloro-2-isocyanato-3-methylbenzene
TL;DR: 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene (CAS 77159-77-4) is a chemical compound with molecular formula C8H5BrClNO and molecular weight 244.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-1-chloro-2-isocyanato-3-methylbenzene
Also Known As: 4-Bromo-2-chloro-6-methylphenyl isocyanate, 5-bromo-1-chloro-2-isocyanato-3-methylbenzene, 4-bromo-2-chloro-6-methylphenylisocyanate, 5-bromo-1-chloro-2-isocyanato-3-methyl-benzene, 4-Bromo-2-chloro-6-methylphenyl isocyanate, 97% (GC)
| Molecular Formula | C8H5BrClNO |
|---|---|
| Molecular Weight | 244.92 g/mol |
| LogP | 3.37822 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 244.9243 |
| Heavy Atoms | 12 |
| Complexity | 335.07065 |
Chemical Identifiers
| CAS Number | 77159-77-4 |
|---|---|
| SMILES | CC1=CC(=CC(=C1N=C=O)Cl)Br |
Product Overview
5-Bromo-1-chloro-2-isocyanato-3-methylbenzene (CAS 77159-77-4), with molecular formula C8H5BrClNO and molecular weight 244.92 g/mol. IUPAC: 5-bromo-1-chloro-2-isocyanato-3-methylbenzene.
Chemical Property Profile of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene
Property Insights of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene
The XLogP value of 3.37822 indicates that 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Bromo-1-chloro-2-isocyanato-3-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 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene?
The CAS number of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene is 77159-77-4.
What is the molecular formula of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene?
The molecular formula of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene is C8H5BrClNO.
What is the molecular weight of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene?
The molecular weight of 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene is 244.92 g/mol.
Where can I buy 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene?
You can request a quote for 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 5-Bromo-1-chloro-2-isocyanato-3-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.