4-Butyl-2-methylbenzonitrile
TL;DR: 4-Butyl-2-methylbenzonitrile (CAS 175278-39-4) is a chemical compound with molecular formula C12H15N and molecular weight 173.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butyl-2-methylbenzonitrile
Also Known As: 4-butyl-2-methylbenzonitrile, 4-N-butyl-2-methylbenzonitrile
| Molecular Formula | C12H15N |
|---|---|
| Molecular Weight | 173.12 g/mol |
| LogP | 3.2093 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 173.12045 |
| Heavy Atoms | 13 |
| Complexity | 320.38663 |
Chemical Identifiers
| CAS Number | 175278-39-4 |
|---|---|
| SMILES | CCCCC1=CC(=C(C=C1)C#N)C |
Product Overview
4-Butyl-2-methylbenzonitrile (CAS 175278-39-4), with molecular formula C12H15N and molecular weight 173.12 g/mol. IUPAC: 4-butyl-2-methylbenzonitrile.
Chemical Property Profile of 4-Butyl-2-methylbenzonitrile
Property Insights of 4-Butyl-2-methylbenzonitrile
The XLogP value of 3.2093 indicates that 4-Butyl-2-methylbenzonitrile 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-Butyl-2-methylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Butyl-2-methylbenzonitrile 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-Butyl-2-methylbenzonitrile?
The CAS number of 4-Butyl-2-methylbenzonitrile is 175278-39-4.
What is the molecular formula of 4-Butyl-2-methylbenzonitrile?
The molecular formula of 4-Butyl-2-methylbenzonitrile is C12H15N.
What is the molecular weight of 4-Butyl-2-methylbenzonitrile?
The molecular weight of 4-Butyl-2-methylbenzonitrile is 173.12 g/mol.
Where can I buy 4-Butyl-2-methylbenzonitrile?
You can request a quote for 4-Butyl-2-methylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Butyl-2-methylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Butyl-2-methylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.