Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
TL;DR: Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- (CAS 2889-58-9) is a chemical compound with molecular formula C13H15NO and molecular weight 201.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene
Also Known As: p-TMI, 3-Isopropenylcumyl Isocyanate, 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene, Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-, 1-(1-Isocyanato-1-methylethyl)-4-(1-methylethenyl)benzene
| Molecular Formula | C13H15NO |
|---|---|
| Molecular Weight | 201.12 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 201.11537 |
| Heavy Atoms | 15 |
| Complexity | 279.0 |
Chemical Identifiers
| CAS Number | 2889-58-9 |
|---|---|
| SMILES | CC(=C)C1=CC=C(C=C1)C(C)(C)N=C=O |
| InChIKey | JRLLJITWABKEKE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- (CAS 2889-58-9), with molecular formula C13H15NO and molecular weight 201.12 g/mol. IUPAC: 1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene.
Chemical Property Profile of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
Property Insights of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
The XLogP value of 4.6 indicates that Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- 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 Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-?
The CAS number of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- is 2889-58-9.
What is the molecular formula of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-?
The molecular formula of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- is C13H15NO.
What is the molecular weight of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-?
The molecular weight of Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- is 201.12 g/mol.
Where can I buy Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-?
You can request a quote for Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.