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3-Methyl-Β-Oxobenzenepropanenitrile
CAS: 53882-81-8 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53882-81-8
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
3-Methyl-Β-Oxobenzenepropanenitrile
Benzenepropanenitrile, 3-methyl-β-oxo-
3-Methyl-β-oxobenzenepropanenitrile
m-Toluoylacetonitrile
(3-Methylbenzoyl)acetonitrile
3-Oxo-3-m-tolylpropionitrile
3-Oxo-3-(3-methylphenyl)propanenitrile
3-Oxo-3-m-tolylpropanenitrile
α-Cyano-3-methylacetophenone
3-(3-Methylphenyl)-3-oxopropanenitrile
Identifiers:
SMILES:
Cc1cccc(C(=O)CC#N)c1
InChI:
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
Key Properties
Melting Point
74-75 °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 | |
| Canonical SMILES | N#CCC(=O)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVLKDYOTZMFMLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 3-Methyl-β-oxobenzenepropanenitrile | 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 | 2.0914 | RDKit |
| Molar Refractivity | 45.73950000000002 | RDKit |
