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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 Mass:
145.16 g/mol
Names and Synonyms:
Benzoylacetonitrile
Benzenepropanenitrile, β-oxo-
Acetonitrile, benzoyl-
β-Oxobenzenepropanenitrile
ω-Cyanoacetophenone
Benzoylacetonitrile
α-Cyanoacetophenone
Phenacyl cyanide
2-Cyanoacetophenone
3-Phenyl-3-ketopropionitrile
Cyanomethyl phenyl ketone
3-Oxo-3-phenylpropanenitrile
Benzoylcyanomethane
3-Phenyl-3-oxopropanenitrile
3-Oxo-3-phenylpropionitrile
NSC 4713
β-Oxobenzenepropionitrile
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
Key Properties
Boiling Point
160 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
80.5 °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 | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.052763844 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJRCIQAMTAINCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.5 °C | CAS Common Chemistry |
| Name | Benzoylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.78298 | RDKit |
| Molar Refractivity | 41.00250000000002 | RDKit |
