1-Isocyano-3,5-dimethylbenzene
TL;DR: 1-Isocyano-3,5-dimethylbenzene (CAS 20600-56-0) 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-isocyano-3,5-dimethylbenzene
Also Known As: 1-isocyano-3,5-dimethylbenzene, 1-isocyano-3,5-dimethyl-benzene, 3,5-Xylyl isocyanide, 3,5-Dimethylphenyl isocyanide, 3,5-Dimethyl-phenyl isocyanide
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 143.0 |
Chemical Identifiers
| CAS Number | 20600-56-0 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)[N+]#[C-])C |
| InChIKey | WUJAMZCCCPVMFT-UHFFFAOYSA-N |
Product Overview
1-Isocyano-3,5-dimethylbenzene (CAS 20600-56-0), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 1-isocyano-3,5-dimethylbenzene.
Chemical Property Profile of 1-Isocyano-3,5-dimethylbenzene
Property Insights of 1-Isocyano-3,5-dimethylbenzene
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Isocyano-3,5-dimethylbenzene. With a topological polar surface area (TPSA) of 4.4 Ų, 1-Isocyano-3,5-dimethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isocyano-3,5-dimethylbenzene has 0 hydrogen bond donor(s) and 1 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 1-Isocyano-3,5-dimethylbenzene?
The CAS number of 1-Isocyano-3,5-dimethylbenzene is 20600-56-0.
What is the molecular formula of 1-Isocyano-3,5-dimethylbenzene?
The molecular formula of 1-Isocyano-3,5-dimethylbenzene is C9H9N.
What is the molecular weight of 1-Isocyano-3,5-dimethylbenzene?
The molecular weight of 1-Isocyano-3,5-dimethylbenzene is 131.07 g/mol.
Where can I buy 1-Isocyano-3,5-dimethylbenzene?
You can request a quote for 1-Isocyano-3,5-dimethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isocyano-3,5-dimethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Isocyano-3,5-dimethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.