Benzonitrile, 2-(1,1-dimethylethyl)-
TL;DR: Benzonitrile, 2-(1,1-dimethylethyl)- (CAS 68527-72-0) is a chemical compound with molecular formula C11H13N and molecular weight 159.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-tert-butylbenzonitrile
Also Known As: 2-tert-butylbenzonitrile, o-tert-Butylbenzonitrile, Benzonitrile, 2-(1,1-dimethylethyl)-, 2-(tert-butyl)benzonitrile, 2-(1,1-Dimethylethyl)benzonitrile
| Molecular Formula | C11H13N |
|---|---|
| Molecular Weight | 159.10 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 159.1048 |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
Chemical Identifiers
| CAS Number | 68527-72-0 |
|---|---|
| SMILES | CC(C)(C)C1=CC=CC=C1C#N |
| InChIKey | RIDOCOLYIBIAKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzonitrile, 2-(1,1-dimethylethyl)- (CAS 68527-72-0), with molecular formula C11H13N and molecular weight 159.10 g/mol. IUPAC: 2-tert-butylbenzonitrile.
Chemical Property Profile of Benzonitrile, 2-(1,1-dimethylethyl)-
Property Insights of Benzonitrile, 2-(1,1-dimethylethyl)-
The XLogP value of 3.5 indicates that Benzonitrile, 2-(1,1-dimethylethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, Benzonitrile, 2-(1,1-dimethylethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzonitrile, 2-(1,1-dimethylethyl)- 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 Benzonitrile, 2-(1,1-dimethylethyl)-?
The CAS number of Benzonitrile, 2-(1,1-dimethylethyl)- is 68527-72-0.
What is the molecular formula of Benzonitrile, 2-(1,1-dimethylethyl)-?
The molecular formula of Benzonitrile, 2-(1,1-dimethylethyl)- is C11H13N.
What is the molecular weight of Benzonitrile, 2-(1,1-dimethylethyl)-?
The molecular weight of Benzonitrile, 2-(1,1-dimethylethyl)- is 159.10 g/mol.
Where can I buy Benzonitrile, 2-(1,1-dimethylethyl)-?
You can request a quote for Benzonitrile, 2-(1,1-dimethylethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzonitrile, 2-(1,1-dimethylethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzonitrile, 2-(1,1-dimethylethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.