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Α-Acetylbenzeneacetonitrile
CAS: 4468-48-8 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4468-48-8
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
Α-Acetylbenzeneacetonitrile
Benzeneacetonitrile, α-acetyl-
Acetoacetonitrile, 2-phenyl-
α-Acetylbenzeneacetonitrile
α-Phenylacetoacetonitrile
1-Cyano-1-phenylpropan-2-one
2-Acetyl-2-phenylacetonitrile
α-Acetylphenylacetonitrile
3-Oxo-2-phenylbutanenitrile
NSC 11777
NSC 25183
NSC 55206
3-Oxo-2-phenyl-butyronitrile
1-Phenyl-1-cyanopropan-2-one
2-Phenylacetoacetonitrile
Identifiers:
SMILES:
CC(=O)C(C#N)c1ccccc1
InChI:
InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
Key Properties
Boiling Point
120 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
90 °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 | 159.19 g/mol | CAS Common Chemistry |
| 159.18800000000002 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHNWFTMUBKJWRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | α-Acetylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8827800000000001 | RDKit |
| Molar Refractivity | 45.477000000000025 | RDKit |
