4-Bromo-2,6-dimethylphenyl isocyanate
TL;DR: 4-Bromo-2,6-dimethylphenyl isocyanate (CAS 77159-76-3) is a chemical compound with molecular formula C9H8BrNO and molecular weight 224.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-2-isocyanato-1,3-dimethylbenzene
Also Known As: 4-Bromo-2,6-dimethylphenyl isocyanate, Fradafiban, 5-bromo-2-isocyanato-1,3-dimethylbenzene, 4-bromo-2,6-dimethylphenylisocyanate, 4-bromo-2,6-dimethylbenzenisocyanate
| Molecular Formula | C9H8BrNO |
|---|---|
| Molecular Weight | 224.98 g/mol |
| LogP | 3.03324 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 224.97893 |
| Heavy Atoms | 12 |
| Complexity | 330.54132 |
Chemical Identifiers
| CAS Number | 77159-76-3 |
|---|---|
| SMILES | CC1=CC(=CC(=C1N=C=O)C)Br |
Product Overview
4-Bromo-2,6-dimethylphenyl isocyanate (CAS 77159-76-3), with molecular formula C9H8BrNO and molecular weight 224.98 g/mol. IUPAC: 5-bromo-2-isocyanato-1,3-dimethylbenzene.
Chemical Property Profile of 4-Bromo-2,6-dimethylphenyl isocyanate
Property Insights of 4-Bromo-2,6-dimethylphenyl isocyanate
The XLogP value of 3.03324 indicates that 4-Bromo-2,6-dimethylphenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.43 Ų, 4-Bromo-2,6-dimethylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-2,6-dimethylphenyl isocyanate 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 4-Bromo-2,6-dimethylphenyl isocyanate?
The CAS number of 4-Bromo-2,6-dimethylphenyl isocyanate is 77159-76-3.
What is the molecular formula of 4-Bromo-2,6-dimethylphenyl isocyanate?
The molecular formula of 4-Bromo-2,6-dimethylphenyl isocyanate is C9H8BrNO.
What is the molecular weight of 4-Bromo-2,6-dimethylphenyl isocyanate?
The molecular weight of 4-Bromo-2,6-dimethylphenyl isocyanate is 224.98 g/mol.
Where can I buy 4-Bromo-2,6-dimethylphenyl isocyanate?
You can request a quote for 4-Bromo-2,6-dimethylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-2,6-dimethylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-2,6-dimethylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.