Beta-Nitrostyrene
TL;DR: Beta-Nitrostyrene (CAS 102-96-5) is a chemical compound with molecular formula C8H7NO2 and molecular weight 149.04768 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-nitroethenylbenzene
Also Known As: (2-Nitrovinyl)benzene, Nitrostyrene, nitrostyrol, b-nitrostyrene, BETA-NITROSTYRENE
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7NO2 |
| Molecular Weight | 149.04768 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 149.04768 Da |
| Heavy Atoms | 11 |
| Complexity | 154.0 |
| Melting Point | 136 °F (NTP, 1992) |
| Boiling Point | 482 to 500 °F at 760 mmHg (NTP, 1992) |
| Density | 1.1552 at 90 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 0.01 [mmHg] |
| Solubility | less than 1 mg/mL at 73 °F (NTP, 1992) |
| SMILES | C1=CC=C(C=C1)C=C[N+](=O)[O-] |
| InChIKey | PIAOLBVUVDXHHL-UHFFFAOYSA-N |
Product Description
Applications: Beta-Nitrostyrene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Beta-Nitrostyrene (CAS 102-96-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Beta-Nitrostyrene is a heterocyclic building block identified by CAS number 102-96-5 and the molecular formula C8H7NO2 and a molecular weight of 149.05 g/mol. Physically, the compound has a density of 1.1552 at 90 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 73 °F (NTP, 1992). It is also known as (2-Nitrovinyl)benzene and Nitrostyrene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Beta-Nitrostyrene
Property Insights of Beta-Nitrostyrene
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Beta-Nitrostyrene. With a topological polar surface area (TPSA) of 45.8 Ų, Beta-Nitrostyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Beta-Nitrostyrene 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
What is the CAS number of Beta-Nitrostyrene?
The CAS number of Beta-Nitrostyrene is 102-96-5.
What is the molecular formula of Beta-Nitrostyrene?
The molecular formula of Beta-Nitrostyrene is C8H7NO2.
What is the molecular weight of Beta-Nitrostyrene?
The molecular weight of Beta-Nitrostyrene is 149.04768 g/mol.
What are the applications of Beta-Nitrostyrene?
Beta-Nitrostyrene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Beta-Nitrostyrene (CAS 102-96-5) with...
Where can I buy Beta-Nitrostyrene?
You can request a quote for Beta-Nitrostyrene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Beta-Nitrostyrene?
Yes, CoreyChem provides custom synthesis services for Beta-Nitrostyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.