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3-Nitrobenzamide
CAS: 645-09-0 | C7H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-09-0
Molecular Formula:
C7H6N2O3
Molecular Mass:
166.14 g/mol
Names and Synonyms:
3-Nitrobenzamide
Benzamide, 3-nitro-
Benzamide, m-nitro-
3-Nitrobenzamide
m-Nitrobenzamide
NSC 37327
Identifiers:
SMILES:
N=C(O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
Key Properties
Boiling Point
312.5 °C
CAS Common Chemistry
Melting Point
142.7 °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 | 166.14 g/mol | CAS Common Chemistry |
| 166.13599999999997 g/mol | RDKit | |
| 166.037842052 g/mol | RDKit | |
| Boiling Point | 312.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KWAYEPXDGHYGRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.7 °C | CAS Common Chemistry |
| Name | 3-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 | 42.55390000000001 | RDKit |
