2,5-Di-tert-butylphenyl isocyanate
TL;DR: 2,5-Di-tert-butylphenyl isocyanate (CAS 480438-99-1) is a chemical compound with molecular formula C15H21NO and molecular weight 231.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-ditert-butyl-2-isocyanatobenzene
Also Known As: 2,5-Di-tert-butylphenyl isocyanate, 1,4-ditert-butyl-2-isocyanatobenzene, 2,5-Di-tert-butylphenylisocyanate, 2-isocyanato-1,4-ditert-butyl-benzene, 2,5-Di-tert-butylphenyl isocyanate, 97%
| Molecular Formula | C15H21NO |
|---|---|
| Molecular Weight | 231.16 g/mol |
| LogP | 4.2489 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 231.16231 |
| Heavy Atoms | 17 |
| Complexity | 454.79065 |
Chemical Identifiers
| CAS Number | 480438-99-1 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)N=C=O |
Product Overview
2,5-Di-tert-butylphenyl isocyanate (CAS 480438-99-1), with molecular formula C15H21NO and molecular weight 231.16 g/mol. IUPAC: 1,4-ditert-butyl-2-isocyanatobenzene.
Chemical Property Profile of 2,5-Di-tert-butylphenyl isocyanate
Property Insights of 2,5-Di-tert-butylphenyl isocyanate
The XLogP value of 4.2489 indicates that 2,5-Di-tert-butylphenyl 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, 2,5-Di-tert-butylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-Di-tert-butylphenyl 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 2,5-Di-tert-butylphenyl isocyanate?
The CAS number of 2,5-Di-tert-butylphenyl isocyanate is 480438-99-1.
What is the molecular formula of 2,5-Di-tert-butylphenyl isocyanate?
The molecular formula of 2,5-Di-tert-butylphenyl isocyanate is C15H21NO.
What is the molecular weight of 2,5-Di-tert-butylphenyl isocyanate?
The molecular weight of 2,5-Di-tert-butylphenyl isocyanate is 231.16 g/mol.
Where can I buy 2,5-Di-tert-butylphenyl isocyanate?
You can request a quote for 2,5-Di-tert-butylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,5-Di-tert-butylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,5-Di-tert-butylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.