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2-Nitrobenzamide
CAS: 610-15-1 | C7H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-15-1
Molecular Formula:
C7H6N2O3
Molecular Mass:
166.14 g/mol
Names and Synonyms:
2-Nitrobenzamide
Benzamide, 2-nitro-
Benzamide, o-nitro-
2-Nitrobenzamide
o-Nitrobenzamide
2-Carbamoylnitrobenzene
NSC 407995
Identifiers:
SMILES:
N=C(O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)
Key Properties
Boiling Point
317 °C
CAS Common Chemistry
Melting Point
176.6 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 166.14 g/mol | CAS Common Chemistry |
| 166.13599999999994 g/mol | RDKit | |
| 166.037842052 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 317 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KLGQWSOYKYFBTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.6 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.22 Ų | RDKit |
| LogP | 1.47817 | RDKit |
| Molar Refractivity | 42.553900000000006 | RDKit |
