3-Tert-butyl-4-methoxybenzonitrile
TL;DR: 3-Tert-butyl-4-methoxybenzonitrile (CAS 66737-90-4) is a chemical compound with molecular formula C12H15NO and molecular weight 189.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-tert-butyl-4-methoxybenzonitrile
Also Known As: 3-tert-butyl-4-methoxybenzonitrile, 3-(tert-Butyl)-4-methoxybenzonitrile, LABOTEST-BB LT00239220, 3-(tert-butyl)-4-methoxybenzenecarbonitrile
| Molecular Formula | C12H15NO |
|---|---|
| Molecular Weight | 189.12 g/mol |
| LogP | 2.86438 |
| Topological Polar Surface Area | 33.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 189.11537 |
| Heavy Atoms | 14 |
| Complexity | 368.8886 |
Chemical Identifiers
| CAS Number | 66737-90-4 |
|---|---|
| SMILES | CC(C)(C)C1=C(C=CC(=C1)C#N)OC |
Product Overview
3-Tert-butyl-4-methoxybenzonitrile (CAS 66737-90-4), with molecular formula C12H15NO and molecular weight 189.12 g/mol. IUPAC: 3-tert-butyl-4-methoxybenzonitrile.
Chemical Property Profile of 3-Tert-butyl-4-methoxybenzonitrile
Property Insights of 3-Tert-butyl-4-methoxybenzonitrile
The XLogP value of 2.86438 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Tert-butyl-4-methoxybenzonitrile. With a topological polar surface area (TPSA) of 33.02 Ų, 3-Tert-butyl-4-methoxybenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Tert-butyl-4-methoxybenzonitrile 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 3-Tert-butyl-4-methoxybenzonitrile?
The CAS number of 3-Tert-butyl-4-methoxybenzonitrile is 66737-90-4.
What is the molecular formula of 3-Tert-butyl-4-methoxybenzonitrile?
The molecular formula of 3-Tert-butyl-4-methoxybenzonitrile is C12H15NO.
What is the molecular weight of 3-Tert-butyl-4-methoxybenzonitrile?
The molecular weight of 3-Tert-butyl-4-methoxybenzonitrile is 189.12 g/mol.
Where can I buy 3-Tert-butyl-4-methoxybenzonitrile?
You can request a quote for 3-Tert-butyl-4-methoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Tert-butyl-4-methoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Tert-butyl-4-methoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.