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Molecule
4-Cyanobenzamide
CAS: 3034-34-2 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3034-34-2
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
3034-34-2
SMILES
N#Cc1ccc(C(N)=O)cc1
InChI Key
FUKWTMJZHKZKFA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)
Names and Synonyms
- 4-Cyanobenzamide Synonym
- Benzamide, 4-cyano- Synonym
- Benzamide, p-cyano- Synonym
- 4-Cyanobenzamide Synonym
- p-Cyanobenzamide Synonym
- 4-Carbamoylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.149 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FUKWTMJZHKZKFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Cyanobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.88 Ų | RDKit |
| LogP | 0.6571800000000001 | RDKit |
| 0.6572 | RDKit | |
| Molar Refractivity | 39.67490000000001 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
9
8
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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.
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.
