3,5-Di-tert-butylbenzonitrile
TL;DR: 3,5-Di-tert-butylbenzonitrile (CAS 99758-64-2) is a chemical compound with molecular formula C15H21N and molecular weight 215.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-ditert-butylbenzonitrile
Also Known As: 3,5-di-tert-butylbenzonitrile, 3,5-ditert-butylbenzonitrile, 3,5-di-t-butylbenzonitrile, 3, 5-di-tert-butylbenzonitrile, 3,5-bis(tert-butyl)benzenecarbonitrile
| Molecular Formula | C15H21N |
|---|---|
| Molecular Weight | 215.17 g/mol |
| LogP | 4.15328 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 215.1674 |
| Heavy Atoms | 16 |
| Complexity | 389.9689 |
Chemical Identifiers
| CAS Number | 99758-64-2 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=CC(=C1)C#N)C(C)(C)C |
Product Overview
3,5-Di-tert-butylbenzonitrile (CAS 99758-64-2), with molecular formula C15H21N and molecular weight 215.17 g/mol. IUPAC: 3,5-ditert-butylbenzonitrile.
Chemical Property Profile of 3,5-Di-tert-butylbenzonitrile
Property Insights of 3,5-Di-tert-butylbenzonitrile
The XLogP value of 4.15328 indicates that 3,5-Di-tert-butylbenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 3,5-Di-tert-butylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Di-tert-butylbenzonitrile 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 3,5-Di-tert-butylbenzonitrile?
The CAS number of 3,5-Di-tert-butylbenzonitrile is 99758-64-2.
What is the molecular formula of 3,5-Di-tert-butylbenzonitrile?
The molecular formula of 3,5-Di-tert-butylbenzonitrile is C15H21N.
What is the molecular weight of 3,5-Di-tert-butylbenzonitrile?
The molecular weight of 3,5-Di-tert-butylbenzonitrile is 215.17 g/mol.
Where can I buy 3,5-Di-tert-butylbenzonitrile?
You can request a quote for 3,5-Di-tert-butylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Di-tert-butylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Di-tert-butylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.