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Molecule
2-Cyanobenzamide
CAS: 17174-98-0 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17174-98-0
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
17174-98-0
SMILES
N#Cc1ccccc1C(=N)O
InChI Key
STQPCKPKAIRSEL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11)
Names and Synonyms
- 2-Cyanobenzamide Synonym
- Benzamide, 2-cyano- Synonym
- Benzamide, o-cyano- Synonym
- 2-Cyanobenzamide Synonym
- o-Cyanobenzamide Synonym
- NSC 28289 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 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 |
| 1.4417 | RDKit | |
| Molar Refractivity | 40.61450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
