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2-Nitrobenzonitrile
CAS: 612-24-8 | C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-24-8
Molecular Formula:
C7H4N2O2
Molecular Mass:
148.12 g/mol
Names and Synonyms:
2-Nitrobenzonitrile
Benzonitrile, 2-nitro-
Benzonitrile, o-nitro-
2-Nitrobenzonitrile
o-Nitrobenzonitrile
o-Cyanonitrobenzene
2-Cyanonitrobenzene
2-Cyano-1-nitrobenzene
NSC 1994
Identifiers:
SMILES:
N#Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
Key Properties
Boiling Point
135 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
108 °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 | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999998 g/mol | RDKit | |
| 148.027277368 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SWBDKCMOLSUXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 1.46648 | RDKit |
| Molar Refractivity | 37.81140000000001 | RDKit |
