4-Methylbenzylisocyanide
TL;DR: 4-Methylbenzylisocyanide (CAS 39495-97-1) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isocyanomethyl)-4-methylbenzene
Also Known As: 1-(isocyanomethyl)-4-methylbenzene, 4-Methylbenzylisocyanide, 4-methylbenzyl isocyanide, TOS-BB-0801, HANSA ISN-0047
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.41431 |
| Topological Polar Surface Area | 4.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 240.42593 |
Chemical Identifiers
| CAS Number | 39495-97-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C[N+]#[C-] |
Product Overview
4-Methylbenzylisocyanide (CAS 39495-97-1), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 1-(isocyanomethyl)-4-methylbenzene.
Chemical Property Profile of 4-Methylbenzylisocyanide
Property Insights of 4-Methylbenzylisocyanide
The XLogP value of 2.41431 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzylisocyanide. With a topological polar surface area (TPSA) of 4.36 Ų, 4-Methylbenzylisocyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylbenzylisocyanide has 0 hydrogen bond donor(s) and 0 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 4-Methylbenzylisocyanide?
The CAS number of 4-Methylbenzylisocyanide is 39495-97-1.
What is the molecular formula of 4-Methylbenzylisocyanide?
The molecular formula of 4-Methylbenzylisocyanide is C9H9N.
What is the molecular weight of 4-Methylbenzylisocyanide?
The molecular weight of 4-Methylbenzylisocyanide is 131.07 g/mol.
Where can I buy 4-Methylbenzylisocyanide?
You can request a quote for 4-Methylbenzylisocyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzylisocyanide?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzylisocyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.