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Benzoylacetonitrile
CAS: 614-16-4 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-16-4
Molecular Formula:
C9H7NO
Molecular Weight:
145.16099999999997 g/mol
Names and Synonyms:
Benzoylacetonitrile
β-Oxobenzenepropionitrile
NSC 4713
3-Oxo-3-phenylpropionitrile
3-Phenyl-3-oxopropanenitrile
Benzoylcyanomethane
3-Oxo-3-phenylpropanenitrile
Cyanomethyl phenyl ketone
3-Phenyl-3-ketopropionitrile
2-Cyanoacetophenone
Phenacyl cyanide
α-Cyanoacetophenone
Benzoylacetonitrile
ω-Cyanoacetophenone
β-Oxobenzenepropanenitrile
Acetonitrile, benzoyl-
Benzenepropanenitrile, β-oxo-
Identifiers:
SMILES:
N#CCC(=O)c1ccccc1
InChI:
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-boiling-point | 160 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZJRCIQAMTAINCB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80.5 °C None | Legacy Database |
| cas-name | Benzoylacetonitrile None | Legacy Database |
| LogP | 1.78298 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.00250000000002 | RDKit |
