2-Hydroxy-2-(4-nitrophenyl)acetonitrile
TL;DR: 2-Hydroxy-2-(4-nitrophenyl)acetonitrile (CAS 13312-80-6) is a chemical compound with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxy-2-(4-nitrophenyl)acetonitrile
Also Known As: 2-hydroxy-2-(4-nitrophenyl)acetonitrile, Hydroxy(4-nitrophenyl)acetonitrile, (4-Nitrophenyl)hydroxyacetonitrile, Benzeneacetonitrile, alpha-hydroxy-4-nitro-, 4-Nitro-alpha-hydroxybenzeneacetonitrile
| Molecular Formula | C8H6N2O3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 89.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.03784 |
| Heavy Atoms | 13 |
| Complexity | 232.0 |
Chemical Identifiers
| CAS Number | 13312-80-6 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C#N)O)[N+](=O)[O-] |
| InChIKey | OVXMNRYLZWZZFE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Hydroxy-2-(4-nitrophenyl)acetonitrile (CAS 13312-80-6), with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol. IUPAC: 2-hydroxy-2-(4-nitrophenyl)acetonitrile.
Chemical Property Profile of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile
Property Insights of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Hydroxy-2-(4-nitrophenyl)acetonitrile. The TPSA of 89.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Hydroxy-2-(4-nitrophenyl)acetonitrile. Following Lipinski's Rule of Five, 2-Hydroxy-2-(4-nitrophenyl)acetonitrile has 1 hydrogen bond donor(s) and 4 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 2-Hydroxy-2-(4-nitrophenyl)acetonitrile?
The CAS number of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile is 13312-80-6.
What is the molecular formula of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile?
The molecular formula of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile is C8H6N2O3.
What is the molecular weight of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile?
The molecular weight of 2-Hydroxy-2-(4-nitrophenyl)acetonitrile is 178.04 g/mol.
Where can I buy 2-Hydroxy-2-(4-nitrophenyl)acetonitrile?
You can request a quote for 2-Hydroxy-2-(4-nitrophenyl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-2-(4-nitrophenyl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-2-(4-nitrophenyl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.