Benzo-1,3-dioxole-5-carbonitrile
TL;DR: Benzo-1,3-dioxole-5-carbonitrile (CAS 4421-09-4) is a chemical compound with molecular formula C8H5NO2 and molecular weight 147.03203 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-benzodioxole-5-carbonitrile
Also Known As: Piperonylonitrile, 1,3-Benzodioxole-5-carbonitrile, 3,4-(Methylenedioxy)benzonitrile, 3,4-Methylenedioxybenzonitrile, piperonylnitrile
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H5NO2 |
| Molecular Weight | 147.03203 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 147.03203 Da |
| Heavy Atoms | 11 |
| Complexity | 196.0 |
| SMILES | C1OC2=C(O1)C=C(C=C2)C#N |
| InChIKey | PKRWWZCDLJSJIF-UHFFFAOYSA-N |
Chemical Property Profile of Benzo-1,3-dioxole-5-carbonitrile
Property Insights of Benzo-1,3-dioxole-5-carbonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzo-1,3-dioxole-5-carbonitrile. With a topological polar surface area (TPSA) of 42.3 Ų, Benzo-1,3-dioxole-5-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzo-1,3-dioxole-5-carbonitrile has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzo-1,3-dioxole-5-carbonitrile?
The CAS number of Benzo-1,3-dioxole-5-carbonitrile is 4421-09-4.
What is the molecular formula of Benzo-1,3-dioxole-5-carbonitrile?
The molecular formula of Benzo-1,3-dioxole-5-carbonitrile is C8H5NO2.
What is the molecular weight of Benzo-1,3-dioxole-5-carbonitrile?
The molecular weight of Benzo-1,3-dioxole-5-carbonitrile is 147.03203 g/mol.
Where can I buy Benzo-1,3-dioxole-5-carbonitrile?
You can request a quote for Benzo-1,3-dioxole-5-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzo-1,3-dioxole-5-carbonitrile?
Yes, CoreyChem provides custom synthesis services for Benzo-1,3-dioxole-5-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.