4-Tert-butyl-2,6-dimethylbenzonitrile
TL;DR: 4-Tert-butyl-2,6-dimethylbenzonitrile (CAS 88166-76-1) is a chemical compound with molecular formula C13H17N and molecular weight 187.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-2,6-dimethylbenzonitrile
Also Known As: 4-tert-butyl-2,6-dimethylbenzonitrile, Maybridge1_007615, 4-(tert-butyl)-2,6-dimethylbenzonitrile, 4-tert-butyl-2,6-dimethyl-benzonitrile, Benzonitrile,4-(1,1-dimethylethyl)-2,6-dimethyl-
| Molecular Formula | C13H17N |
|---|---|
| Molecular Weight | 187.14 g/mol |
| LogP | 3.47262 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 187.1361 |
| Heavy Atoms | 14 |
| Complexity | 365.67218 |
Chemical Identifiers
| CAS Number | 88166-76-1 |
|---|---|
| SMILES | CC1=CC(=CC(=C1C#N)C)C(C)(C)C |
Product Overview
4-Tert-butyl-2,6-dimethylbenzonitrile (CAS 88166-76-1), with molecular formula C13H17N and molecular weight 187.14 g/mol. IUPAC: 4-tert-butyl-2,6-dimethylbenzonitrile.
Chemical Property Profile of 4-Tert-butyl-2,6-dimethylbenzonitrile
Property Insights of 4-Tert-butyl-2,6-dimethylbenzonitrile
The XLogP value of 3.47262 indicates that 4-Tert-butyl-2,6-dimethylbenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 4-Tert-butyl-2,6-dimethylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Tert-butyl-2,6-dimethylbenzonitrile 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 4-Tert-butyl-2,6-dimethylbenzonitrile?
The CAS number of 4-Tert-butyl-2,6-dimethylbenzonitrile is 88166-76-1.
What is the molecular formula of 4-Tert-butyl-2,6-dimethylbenzonitrile?
The molecular formula of 4-Tert-butyl-2,6-dimethylbenzonitrile is C13H17N.
What is the molecular weight of 4-Tert-butyl-2,6-dimethylbenzonitrile?
The molecular weight of 4-Tert-butyl-2,6-dimethylbenzonitrile is 187.14 g/mol.
Where can I buy 4-Tert-butyl-2,6-dimethylbenzonitrile?
You can request a quote for 4-Tert-butyl-2,6-dimethylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Tert-butyl-2,6-dimethylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butyl-2,6-dimethylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.