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2-Cyanobenzamide
CAS: 17174-98-0 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17174-98-0
Molecular Formula:
C8H6N2O
Molecular Mass:
146.15 g/mol
Names and Synonyms:
2-Cyanobenzamide
Benzamide, 2-cyano-
Benzamide, o-cyano-
2-Cyanobenzamide
o-Cyanobenzamide
NSC 28289
Identifiers:
SMILES:
N#Cc1ccccc1C(=N)O
InChI:
InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11)
Key Properties
Melting Point
143-145 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.048012812 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=STQPCKPKAIRSEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Cyanobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 1.44165 | RDKit |
| Molar Refractivity | 40.61450000000001 | RDKit |
