Methylene phenylene isocyanate
TL;DR: Methylene phenylene isocyanate (CAS 1026296-29-6) is a chemical compound with molecular formula C9H6N2O2 and molecular weight 174.04292 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isocyanato-2-(isocyanatomethyl)benzene
Also Known As: toluylene diisocyanate, methylene phenylene isocyanate, 1-isocyanato-2-(isocyanatomethyl)benzene
Technical Specifications
| Molecular Formula | C9H6N2O2 |
| Molecular Weight | 174.04292 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 174.04292 Da |
| Heavy Atoms | 13 |
| Complexity | 252.0 |
| SMILES | C1=CC=C(C(=C1)CN=C=O)N=C=O |
| InChIKey | ZHLHLPGSZRUSQQ-UHFFFAOYSA-N |
Chemical Property Profile of Methylene phenylene isocyanate
Property Insights of Methylene phenylene isocyanate
The XLogP value of 3.5 indicates that Methylene phenylene isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, Methylene phenylene isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methylene phenylene isocyanate 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 Methylene phenylene isocyanate?
The CAS number of Methylene phenylene isocyanate is 1026296-29-6.
What is the molecular formula of Methylene phenylene isocyanate?
The molecular formula of Methylene phenylene isocyanate is C9H6N2O2.
What is the molecular weight of Methylene phenylene isocyanate?
The molecular weight of Methylene phenylene isocyanate is 174.04292 g/mol.
Where can I buy Methylene phenylene isocyanate?
You can request a quote for Methylene phenylene isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methylene phenylene isocyanate?
Yes, CoreyChem provides custom synthesis services for Methylene phenylene isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.