4-Oct-1-ynylbenzonitrile
TL;DR: 4-Oct-1-ynylbenzonitrile (CAS 312708-98-8) is a chemical compound with molecular formula C15H17N and molecular weight 211.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oct-1-ynylbenzonitrile
Also Known As: 4-oct-1-ynylbenzonitrile, 4-(oct-1-yn-1-yl)benzonitrile, Benzonitrile, 4-(1-octynyl)-, 4-(1-Octynyl)benzonitrile, 4-oct-1-ynyl-benzonitrile
| Molecular Formula | C15H17N |
|---|---|
| Molecular Weight | 211.14 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 5 |
| Exact Mass | 211.1361 |
| Heavy Atoms | 16 |
| Complexity | 287.0 |
Chemical Identifiers
| CAS Number | 312708-98-8 |
|---|---|
| SMILES | CCCCCCC#CC1=CC=C(C=C1)C#N |
| InChIKey | NZAFXMNWVHJORA-UHFFFAOYSA-N |
Product Overview
4-Oct-1-ynylbenzonitrile (CAS 312708-98-8), with molecular formula C15H17N and molecular weight 211.14 g/mol. IUPAC: 4-oct-1-ynylbenzonitrile.
Chemical Property Profile of 4-Oct-1-ynylbenzonitrile
Property Insights of 4-Oct-1-ynylbenzonitrile
The XLogP value of 5.0 indicates that 4-Oct-1-ynylbenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 4-Oct-1-ynylbenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Oct-1-ynylbenzonitrile 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-Oct-1-ynylbenzonitrile?
The CAS number of 4-Oct-1-ynylbenzonitrile is 312708-98-8.
What is the molecular formula of 4-Oct-1-ynylbenzonitrile?
The molecular formula of 4-Oct-1-ynylbenzonitrile is C15H17N.
What is the molecular weight of 4-Oct-1-ynylbenzonitrile?
The molecular weight of 4-Oct-1-ynylbenzonitrile is 211.14 g/mol.
Where can I buy 4-Oct-1-ynylbenzonitrile?
You can request a quote for 4-Oct-1-ynylbenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Oct-1-ynylbenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Oct-1-ynylbenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.