4-Tert-butoxybenzonitrile
TL;DR: 4-Tert-butoxybenzonitrile (CAS 185259-36-3) is a chemical compound with molecular formula C11H13NO and molecular weight 175.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2-methylpropan-2-yl)oxy]benzonitrile
Also Known As: 4-TERT-BUTOXYBENZONITRILE, 4-(tert-butoxy)benzonitrile, 4-[(2-methylpropan-2-yl)oxy]benzonitrile, Benzonitrile, 4-(1,1-dimethylethoxy)-, tert-butyl 4-cyanophenyl ether
| Molecular Formula | C11H13NO |
|---|---|
| Molecular Weight | 175.10 g/mol |
| LogP | 2.73558 |
| Topological Polar Surface Area | 33.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 175.09972 |
| Heavy Atoms | 13 |
| Complexity | 313.4289 |
Chemical Identifiers
| CAS Number | 185259-36-3 |
|---|---|
| SMILES | CC(C)(C)OC1=CC=C(C=C1)C#N |
Product Overview
4-Tert-butoxybenzonitrile (CAS 185259-36-3), with molecular formula C11H13NO and molecular weight 175.10 g/mol. IUPAC: 4-[(2-methylpropan-2-yl)oxy]benzonitrile.
Chemical Property Profile of 4-Tert-butoxybenzonitrile
Property Insights of 4-Tert-butoxybenzonitrile
The XLogP value of 2.73558 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Tert-butoxybenzonitrile. With a topological polar surface area (TPSA) of 33.02 Ų, 4-Tert-butoxybenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Tert-butoxybenzonitrile has 0 hydrogen bond donor(s) and 2 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-butoxybenzonitrile?
The CAS number of 4-Tert-butoxybenzonitrile is 185259-36-3.
What is the molecular formula of 4-Tert-butoxybenzonitrile?
The molecular formula of 4-Tert-butoxybenzonitrile is C11H13NO.
What is the molecular weight of 4-Tert-butoxybenzonitrile?
The molecular weight of 4-Tert-butoxybenzonitrile is 175.10 g/mol.
Where can I buy 4-Tert-butoxybenzonitrile?
You can request a quote for 4-Tert-butoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Tert-butoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.