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3-Nitrobenzonitrile
CAS: 619-24-9 | C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-24-9
Molecular Formula:
C7H4N2O2
Molecular Mass:
148.12 g/mol
Names and Synonyms:
3-Nitrobenzonitrile
Benzonitrile, 3-nitro-
Benzonitrile, m-nitro-
3-Nitrobenzonitrile
m-Cyanonitrobenzene
3-Cyanonitrobenzene
1-Cyano-3-nitrobenzene
3-Cyano-1-nitrobenzene
m-Nitrobenzonitrile
NSC 5382
Identifiers:
SMILES:
N#Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
Key Properties
Boiling Point
292 °C
CAS Common Chemistry
Melting Point
116 °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 | 292 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RUSAWEHOGCWOPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 3-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 | 1.4664799999999998 | RDKit |
| Molar Refractivity | 37.81140000000001 | RDKit |
