2,6-Diethylphenyl isocyanate
TL;DR: 2,6-Diethylphenyl isocyanate (CAS 20458-99-5) is a chemical compound with molecular formula C11H13NO and molecular weight 175.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diethyl-2-isocyanatobenzene
Also Known As: 2,6-Diethylphenyl isocyanate, 1,3-diethyl-2-isocyanatobenzene, 2,6-Diethylphenylisocyanate, Benzene, 1,3-diethyl-2-isocyanato-, 1,3-Diethyl-2-isocyanato-benzene
| Molecular Formula | C11H13NO |
|---|---|
| Molecular Weight | 175.10 g/mol |
| LogP | 2.7787 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 175.09972 |
| Heavy Atoms | 13 |
| Complexity | 315.69354 |
Chemical Identifiers
| CAS Number | 20458-99-5 |
|---|---|
| SMILES | CCC1=C(C(=CC=C1)CC)N=C=O |
Product Overview
2,6-Diethylphenyl isocyanate (CAS 20458-99-5), with molecular formula C11H13NO and molecular weight 175.10 g/mol. IUPAC: 1,3-diethyl-2-isocyanatobenzene.
Chemical Property Profile of 2,6-Diethylphenyl isocyanate
Property Insights of 2,6-Diethylphenyl isocyanate
The XLogP value of 2.7787 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,6-Diethylphenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 2,6-Diethylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6-Diethylphenyl 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 2,6-Diethylphenyl isocyanate?
The CAS number of 2,6-Diethylphenyl isocyanate is 20458-99-5.
What is the molecular formula of 2,6-Diethylphenyl isocyanate?
The molecular formula of 2,6-Diethylphenyl isocyanate is C11H13NO.
What is the molecular weight of 2,6-Diethylphenyl isocyanate?
The molecular weight of 2,6-Diethylphenyl isocyanate is 175.10 g/mol.
Where can I buy 2,6-Diethylphenyl isocyanate?
You can request a quote for 2,6-Diethylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Diethylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Diethylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.