3-硝基苯乙腈
TL;DR: 3-硝基苯乙腈 (CAS 621-50-1) is a chemical compound with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-硝基苯乙腈
2-(3-nitrophenyl)acetonitrile
Also Known As: 3-Nitrophenylacetonitrile, 2-(3-nitrophenyl)acetonitrile, 3-Nitrobenzyl cyanide, m-Nitrobenzyl cyanide, Benzeneacetonitrile, 3-nitro-
| Molecular Formula | C8H6N2O2 |
|---|---|
| Molecular Weight | 162.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 162.04292 |
| Heavy Atoms | 12 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 621-50-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])CC#N |
| InChIKey | WAVKEPUFQMUGBP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-硝基苯乙腈 (CAS 621-50-1), with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol. IUPAC: 2-(3-nitrophenyl)acetonitrile.
Chemical Property Profile of 3-硝基苯乙腈
Property Insights of 3-硝基苯乙腈
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-硝基苯乙腈. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-硝基苯乙腈. Following Lipinski's Rule of Five, 3-硝基苯乙腈 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
Frequently Asked Questions
What is the CAS number of 3-硝基苯乙腈?
The CAS number of 3-硝基苯乙腈 is 621-50-1.
What is the molecular formula of 3-硝基苯乙腈?
The molecular formula of 3-硝基苯乙腈 is C8H6N2O2.
What is the molecular weight of 3-硝基苯乙腈?
The molecular weight of 3-硝基苯乙腈 is 162.04 g/mol.
Where can I buy 3-硝基苯乙腈?
You can request a quote for 3-硝基苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-硝基苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 3-硝基苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.