2-Bromo-4-methylphenyl isocyanate
TL;DR: 2-Bromo-4-methylphenyl isocyanate (CAS 71189-13-4) is a chemical compound with molecular formula C8H6BrNO and molecular weight 210.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-bromo-1-isocyanato-4-methylbenzene
Also Known As: 2-Bromo-4-methylphenyl isocyanate, 2-bromo-1-isocyanato-4-methylbenzene, 2-Bromo-4-methylphenylisocyanate, 2-bromo-1-isocyanato-4-methyl-benzene, Benzene,2-bromo-1-isocyanato-4-methyl-
| Molecular Formula | C8H6BrNO |
|---|---|
| Molecular Weight | 210.96 g/mol |
| LogP | 2.72482 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 210.96329 |
| Heavy Atoms | 11 |
| Complexity | 315.86813 |
Chemical Identifiers
| CAS Number | 71189-13-4 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N=C=O)Br |
Product Overview
2-Bromo-4-methylphenyl isocyanate (CAS 71189-13-4), with molecular formula C8H6BrNO and molecular weight 210.96 g/mol. IUPAC: 2-bromo-1-isocyanato-4-methylbenzene.
Chemical Property Profile of 2-Bromo-4-methylphenyl isocyanate
Property Insights of 2-Bromo-4-methylphenyl isocyanate
The XLogP value of 2.72482 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Bromo-4-methylphenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 2-Bromo-4-methylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Bromo-4-methylphenyl 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 2-Bromo-4-methylphenyl isocyanate?
The CAS number of 2-Bromo-4-methylphenyl isocyanate is 71189-13-4.
What is the molecular formula of 2-Bromo-4-methylphenyl isocyanate?
The molecular formula of 2-Bromo-4-methylphenyl isocyanate is C8H6BrNO.
What is the molecular weight of 2-Bromo-4-methylphenyl isocyanate?
The molecular weight of 2-Bromo-4-methylphenyl isocyanate is 210.96 g/mol.
Where can I buy 2-Bromo-4-methylphenyl isocyanate?
You can request a quote for 2-Bromo-4-methylphenyl isocyanate 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 isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromo-4-methylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.