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2-(4-Nitrophenoxy)Acetonitrile
CAS: 33901-46-1 | C8H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33901-46-1
Molecular Formula:
C8H6N2O3
Molecular Mass:
178.15 g/mol
Names and Synonyms:
2-(4-Nitrophenoxy)Acetonitrile
Acetonitrile, 2-(4-nitrophenoxy)-
Acetonitrile, (p-nitrophenoxy)-
Acetonitrile, (4-nitrophenoxy)-
2-(4-Nitrophenoxy)acetonitrile
(4-Nitrophenoxy)acetonitrile
Identifiers:
SMILES:
N#CCOc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
Key Properties
Melting Point
68-70 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.147 g/mol | RDKit | |
| 178.037842052 g/mol | RDKit | |
| Canonical SMILES | N#CCOC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRYXZNUOFIXGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenoxy)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.16 Ų | RDKit |
| LogP | 1.4971799999999997 | RDKit |
| Molar Refractivity | 44.20440000000002 | RDKit |
