3-Phenoxypropiononitrile
TL;DR: 3-Phenoxypropiononitrile (CAS 3055-86-5) is a chemical compound with molecular formula C9H9NO and molecular weight 147.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenoxypropanenitrile
Also Known As: 3-phenoxypropanenitrile, 3-Phenoxypropionitrile, Propanenitrile, 3-phenoxy-, 3-Phenoxypropiononitrile, Isocyanatomethyl-benzene
| Molecular Formula | C9H9NO |
|---|---|
| Molecular Weight | 147.07 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 33.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 147.06842 |
| Heavy Atoms | 11 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 3055-86-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)OCCC#N |
| InChIKey | IXAUFLAHUXISCH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Phenoxypropiononitrile (CAS 3055-86-5), with molecular formula C9H9NO and molecular weight 147.07 g/mol. IUPAC: 3-phenoxypropanenitrile.
Chemical Property Profile of 3-Phenoxypropiononitrile
Property Insights of 3-Phenoxypropiononitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Phenoxypropiononitrile. With a topological polar surface area (TPSA) of 33.0 Ų, 3-Phenoxypropiononitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenoxypropiononitrile 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-Phenoxypropiononitrile?
The CAS number of 3-Phenoxypropiononitrile is 3055-86-5.
What is the molecular formula of 3-Phenoxypropiononitrile?
The molecular formula of 3-Phenoxypropiononitrile is C9H9NO.
What is the molecular weight of 3-Phenoxypropiononitrile?
The molecular weight of 3-Phenoxypropiononitrile is 147.07 g/mol.
Where can I buy 3-Phenoxypropiononitrile?
You can request a quote for 3-Phenoxypropiononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenoxypropiononitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenoxypropiononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.