2-Phenylethane-1,1,2-tricarbonitrile
TL;DR: 2-Phenylethane-1,1,2-tricarbonitrile (CAS 5447-51-8) is a chemical compound with molecular formula C11H7N3 and molecular weight 181.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylethane-1,1,2-tricarbonitrile
Also Known As: Benzylcyanoform, 2-phenylethane-1,1,2-tricarbonitrile, 2-PHENYL-1,2-ETHATNETRICARBONITRILE, RefChem:265341
| Molecular Formula | C11H7N3 |
|---|---|
| Molecular Weight | 181.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 71.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.064 |
| Heavy Atoms | 14 |
| Complexity | 309.0 |
Chemical Identifiers
| CAS Number | 5447-51-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C#N)C(C#N)C#N |
| InChIKey | WNXNIEBRTSYZBJ-UHFFFAOYSA-N |
Product Overview
2-Phenylethane-1,1,2-tricarbonitrile (CAS 5447-51-8), with molecular formula C11H7N3 and molecular weight 181.06 g/mol. IUPAC: 2-phenylethane-1,1,2-tricarbonitrile.
Chemical Property Profile of 2-Phenylethane-1,1,2-tricarbonitrile
Property Insights of 2-Phenylethane-1,1,2-tricarbonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Phenylethane-1,1,2-tricarbonitrile. The TPSA of 71.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Phenylethane-1,1,2-tricarbonitrile. Following Lipinski's Rule of Five, 2-Phenylethane-1,1,2-tricarbonitrile has 0 hydrogen bond donor(s) and 3 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 2-Phenylethane-1,1,2-tricarbonitrile?
The CAS number of 2-Phenylethane-1,1,2-tricarbonitrile is 5447-51-8.
What is the molecular formula of 2-Phenylethane-1,1,2-tricarbonitrile?
The molecular formula of 2-Phenylethane-1,1,2-tricarbonitrile is C11H7N3.
What is the molecular weight of 2-Phenylethane-1,1,2-tricarbonitrile?
The molecular weight of 2-Phenylethane-1,1,2-tricarbonitrile is 181.06 g/mol.
Where can I buy 2-Phenylethane-1,1,2-tricarbonitrile?
You can request a quote for 2-Phenylethane-1,1,2-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Phenylethane-1,1,2-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Phenylethane-1,1,2-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.