p-Isopropylphenyl isocyanate
TL;DR: p-Isopropylphenyl isocyanate (CAS 31027-31-3) is a chemical compound with molecular formula C10H11NO and molecular weight 161.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-4-propan-2-ylbenzene
Also Known As: 4-Isopropylphenyl isocyanate, 4-Isopropylphenylisocyanate, p-Isopropylphenyl isocyanate, 1-Isocyanato-4-isopropyl-benzene, 1-isocyanato-4-isopropylbenzene
| Molecular Formula | C10H11NO |
|---|---|
| Molecular Weight | 161.08 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 161.08406 |
| Heavy Atoms | 12 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 31027-31-3 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)N=C=O |
| InChIKey | PJVRNNRZWASOIT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Isopropylphenyl isocyanate (CAS 31027-31-3), with molecular formula C10H11NO and molecular weight 161.08 g/mol. IUPAC: 1-isocyanato-4-propan-2-ylbenzene.
Chemical Property Profile of p-Isopropylphenyl isocyanate
Property Insights of p-Isopropylphenyl isocyanate
The XLogP value of 3.8 indicates that p-Isopropylphenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, p-Isopropylphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Isopropylphenyl 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 p-Isopropylphenyl isocyanate?
The CAS number of p-Isopropylphenyl isocyanate is 31027-31-3.
What is the molecular formula of p-Isopropylphenyl isocyanate?
The molecular formula of p-Isopropylphenyl isocyanate is C10H11NO.
What is the molecular weight of p-Isopropylphenyl isocyanate?
The molecular weight of p-Isopropylphenyl isocyanate is 161.08 g/mol.
Where can I buy p-Isopropylphenyl isocyanate?
You can request a quote for p-Isopropylphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Isopropylphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-Isopropylphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.