2-tert-Butyl-6-methylphenyl isocyanate
TL;DR: 2-tert-Butyl-6-methylphenyl isocyanate (CAS 13680-30-3) is a chemical compound with molecular formula C12H15NO and molecular weight 189.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-2-isocyanato-3-methylbenzene
Also Known As: 2-tert-Butyl-6-methylphenyl isocyanate, 1-tert-butyl-2-isocyanato-3-methylbenzene, 2-tert-butyl-6-methylphenylisocyanate, 6-(tert-butyl)-2-methylbenzenisocyanate, 1-(tert-Butyl)-2-isocyanato-3-methylbenzene
| Molecular Formula | C12H15NO |
|---|---|
| Molecular Weight | 189.12 g/mol |
| LogP | 3.25982 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 189.11537 |
| Heavy Atoms | 14 |
| Complexity | 381.79846 |
Chemical Identifiers
| CAS Number | 13680-30-3 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C(C)(C)C)N=C=O |
Product Overview
2-tert-Butyl-6-methylphenyl isocyanate (CAS 13680-30-3), with molecular formula C12H15NO and molecular weight 189.12 g/mol. IUPAC: 1-tert-butyl-2-isocyanato-3-methylbenzene.
Chemical Property Profile of 2-tert-Butyl-6-methylphenyl isocyanate
Property Insights of 2-tert-Butyl-6-methylphenyl isocyanate
The XLogP value of 3.25982 indicates that 2-tert-Butyl-6-methylphenyl 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, 2-tert-Butyl-6-methylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-tert-Butyl-6-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-tert-Butyl-6-methylphenyl isocyanate?
The CAS number of 2-tert-Butyl-6-methylphenyl isocyanate is 13680-30-3.
What is the molecular formula of 2-tert-Butyl-6-methylphenyl isocyanate?
The molecular formula of 2-tert-Butyl-6-methylphenyl isocyanate is C12H15NO.
What is the molecular weight of 2-tert-Butyl-6-methylphenyl isocyanate?
The molecular weight of 2-tert-Butyl-6-methylphenyl isocyanate is 189.12 g/mol.
Where can I buy 2-tert-Butyl-6-methylphenyl isocyanate?
You can request a quote for 2-tert-Butyl-6-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-tert-Butyl-6-methylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-tert-Butyl-6-methylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.