3-苯基丙腈
TL;DR: 3-苯基丙腈 (CAS 645-59-0) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-苯基丙腈
3-phenylpropanenitrile
Also Known As: 3-Phenylpropionitrile, 3-Phenylpropanenitrile, Benzenepropanenitrile, HYDROCINNAMONITRILE, Benzenepropionitrile
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 125.0 |
| Melting Point | -1 °C |
| Boiling Point | 261.00 °C. @ 760.00 mm Hg |
Chemical Identifiers
| CAS Number | 645-59-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCC#N |
| InChIKey | ACRWYXSKEHUQDB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-苯基丙腈 (CAS 645-59-0), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 3-phenylpropanenitrile.
Chemical Property Profile of 3-苯基丙腈
Property Insights of 3-苯基丙腈
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-苯基丙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 3-苯基丙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-苯基丙腈 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 3-苯基丙腈?
The CAS number of 3-苯基丙腈 is 645-59-0.
What is the molecular formula of 3-苯基丙腈?
The molecular formula of 3-苯基丙腈 is C9H9N.
What is the molecular weight of 3-苯基丙腈?
The molecular weight of 3-苯基丙腈 is 131.07 g/mol.
Where can I buy 3-苯基丙腈?
You can request a quote for 3-苯基丙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-苯基丙腈?
Yes, KEHONG BIO provides custom synthesis services for 3-苯基丙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.