Back to Search
Molecule
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
Identifiers
CAS Registry Number
4468-48-8
SMILES
CC(=O)C(C#N)c1ccccc1
InChI Key
KHNWFTMUBKJWRZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
Names and Synonyms
- Α-Acetylbenzeneacetonitrile Common Name
- Benzeneacetonitrile, α-acetyl- Synonym
- Acetoacetonitrile, 2-phenyl- Synonym
- α-Acetylbenzeneacetonitrile Synonym
- α-Phenylacetoacetonitrile Synonym
- 1-Cyano-1-phenylpropan-2-one Synonym
- 2-Acetyl-2-phenylacetonitrile Synonym
- α-Acetylphenylacetonitrile Synonym
- 3-Oxo-2-phenylbutanenitrile Synonym
- NSC 11777 Synonym
- NSC 25183 Synonym
- NSC 55206 Synonym
- 3-Oxo-2-phenyl-butyronitrile Synonym
- 1-Phenyl-1-cyanopropan-2-one Synonym
- 2-Phenylacetoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18800000000002 g/mol | RDKit | |
| 159.188 g/mol | RDKit | |
| 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 |
| 1.8828 | RDKit | |
| Molar Refractivity | 45.477000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
| Boiling Point | 120 °C @ 0.03 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
