1-Butynylbenzene
TL;DR: 1-Butynylbenzene (CAS 622-76-4) is a chemical compound with molecular formula C10H10 and molecular weight 130.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-1-ynylbenzene
Also Known As: 1-Phenyl-1-butyne, 1-Butynylbenzene, but-1-ynylbenzene, Benzene, 1-butynyl-, phenylbutyne
| Molecular Formula | C10H10 |
|---|---|
| Molecular Weight | 130.08 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 130.07825 |
| Heavy Atoms | 10 |
| Complexity | 138.0 |
Chemical Identifiers
| CAS Number | 622-76-4 |
|---|---|
| SMILES | CCC#CC1=CC=CC=C1 |
| InChIKey | FFFMSANAQQVUJA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Butynylbenzene (CAS 622-76-4), with molecular formula C10H10 and molecular weight 130.08 g/mol. IUPAC: but-1-ynylbenzene.
Chemical Property Profile of 1-Butynylbenzene
Property Insights of 1-Butynylbenzene
The XLogP value of 3.1 indicates that 1-Butynylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Butynylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butynylbenzene has 0 hydrogen bond donor(s) and 0 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 1-Butynylbenzene?
The CAS number of 1-Butynylbenzene is 622-76-4.
What is the molecular formula of 1-Butynylbenzene?
The molecular formula of 1-Butynylbenzene is C10H10.
What is the molecular weight of 1-Butynylbenzene?
The molecular weight of 1-Butynylbenzene is 130.08 g/mol.
Where can I buy 1-Butynylbenzene?
You can request a quote for 1-Butynylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butynylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Butynylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.