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4-Nitrophenylacetonitrile
CAS: 555-21-5 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-21-5
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
4-Nitrophenylacetonitrile
Benzeneacetonitrile, 4-nitro-
Acetonitrile, (p-nitrophenyl)-
4-Nitrobenzeneacetonitrile
p-Nitrobenzyl cyanide
p-Nitro-α-tolunitrile
(p-Nitrophenyl)acetonitrile
p-Nitrobenzeneacetonitrile
4-Nitrobenzyl cyanide
4-Nitrophenylacetonitrile
NSC 5396
4-Nitrobenzyl nitrile
1-(4-Nitrophenyl)acetonitrile
2-(4-Nitrophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
Key Properties
Melting Point
117 °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 | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PXNJGLAVKOXITN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 4-Nitrophenylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 1.66088 | RDKit |
| Molar Refractivity | 42.41340000000002 | RDKit |
