1,3-Bis(1-isocyanato-1-methylethyl)benzene
TL;DR: 1,3-Bis(1-isocyanato-1-methylethyl)benzene (CAS 2778-42-9) is a chemical compound with molecular formula C14H16N2O2 and molecular weight 244.12119 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-bis(2-isocyanatopropan-2-yl)benzene
Also Known As: m-TMXDI, 1,3-Bis(2-isocyanato-2-propyl)benzene, 1,3-BIS(1-ISOCYANATO-1-METHYLETHYL)BENZENE, TMXDI, metaTMXDI
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.12119 g/mol |
| XLogP | 4.6 |
| Topological Polar Surface Area (TPSA) | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 244.12119 Da |
| Heavy Atoms | 18 |
| Complexity | 353.0 |
| Melting Point | -10 °C |
| Boiling Point | 292 °C at 1013 hPa |
| Density | 1.06 mg/L at 25 °C |
| Vapor Pressure | 0.0032 [mmHg] |
| Refractive Index | Index of refraction = 1.511 at 25 °C |
| Solubility | Insoluble (reacts with water) |
| SMILES | CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O |
| InChIKey | AZYRZNIYJDKRHO-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Bis(1-isocyanato-1-methylethyl)benzene
Property Insights of 1,3-Bis(1-isocyanato-1-methylethyl)benzene
The XLogP value of 4.6 indicates that 1,3-Bis(1-isocyanato-1-methylethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, 1,3-Bis(1-isocyanato-1-methylethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Bis(1-isocyanato-1-methylethyl)benzene has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,3-Bis(1-isocyanato-1-methylethyl)benzene?
The CAS number of 1,3-Bis(1-isocyanato-1-methylethyl)benzene is 2778-42-9.
What is the molecular formula of 1,3-Bis(1-isocyanato-1-methylethyl)benzene?
The molecular formula of 1,3-Bis(1-isocyanato-1-methylethyl)benzene is C14H16N2O2.
What is the molecular weight of 1,3-Bis(1-isocyanato-1-methylethyl)benzene?
The molecular weight of 1,3-Bis(1-isocyanato-1-methylethyl)benzene is 244.12119 g/mol.
Where can I buy 1,3-Bis(1-isocyanato-1-methylethyl)benzene?
You can request a quote for 1,3-Bis(1-isocyanato-1-methylethyl)benzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Bis(1-isocyanato-1-methylethyl)benzene?
Yes, CoreyChem provides custom synthesis services for 1,3-Bis(1-isocyanato-1-methylethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.