3-苯基-2-丙炔酸乙酯
TL;DR: 3-苯基-2-丙炔酸乙酯 (CAS 2216-94-6) is a chemical compound with molecular formula C11H10O2 and molecular weight 174.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-苯基-2-丙炔酸乙酯
ethyl 3-phenylprop-2-ynoate
Also Known As: Ethyl phenylpropiolate, Ethyl 3-phenylpropiolate, Ethyl 3-phenylprop-2-ynoate, Ethylphenylpropiolate, Ethyl phenylpropynoate
| Molecular Formula | C11H10O2 |
|---|---|
| Molecular Weight | 174.07 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 174.06808 |
| Heavy Atoms | 13 |
| Complexity | 225.0 |
| Boiling Point | 500 to 270.0 °C at 760 mmHg (decomposes) |
| Density | 1.055 at 25.0 °C |
| Solubility | less than 1 mg/mL at 75 °F (NTP, 1992) |
| Flash Point | 112.8 °C |
Chemical Identifiers
| CAS Number | 2216-94-6 |
|---|---|
| SMILES | CCOC(=O)C#CC1=CC=CC=C1 |
| InChIKey | ACJOYTKWHPEIHW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-苯基-2-丙炔酸乙酯 (CAS 2216-94-6), with molecular formula C11H10O2 and molecular weight 174.07 g/mol. IUPAC: ethyl 3-phenylprop-2-ynoate.
Chemical Property Profile of 3-苯基-2-丙炔酸乙酯
Property Insights of 3-苯基-2-丙炔酸乙酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-苯基-2-丙炔酸乙酯. With a topological polar surface area (TPSA) of 26.3 Ų, 3-苯基-2-丙炔酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-苯基-2-丙炔酸乙酯 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-苯基-2-丙炔酸乙酯?
The CAS number of 3-苯基-2-丙炔酸乙酯 is 2216-94-6.
What is the molecular formula of 3-苯基-2-丙炔酸乙酯?
The molecular formula of 3-苯基-2-丙炔酸乙酯 is C11H10O2.
What is the molecular weight of 3-苯基-2-丙炔酸乙酯?
The molecular weight of 3-苯基-2-丙炔酸乙酯 is 174.07 g/mol.
Where can I buy 3-苯基-2-丙炔酸乙酯?
You can request a quote for 3-苯基-2-丙炔酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-苯基-2-丙炔酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 3-苯基-2-丙炔酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.