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Molecule
3-Methyl-Β-Oxobenzenepropanenitrile
CAS: 53882-81-8 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53882-81-8
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
53882-81-8
SMILES
Cc1cccc(C(=O)CC#N)c1
InChI Key
IVLKDYOTZMFMLO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
Names and Synonyms
- 3-Methyl-Β-Oxobenzenepropanenitrile Synonym
- Benzenepropanenitrile, 3-methyl-β-oxo- Synonym
- 3-Methyl-β-oxobenzenepropanenitrile Synonym
- m-Toluoylacetonitrile Synonym
- (3-Methylbenzoyl)acetonitrile Synonym
- 3-Oxo-3-m-tolylpropionitrile Synonym
- 3-Oxo-3-(3-methylphenyl)propanenitrile Synonym
- 3-Oxo-3-m-tolylpropanenitrile Synonym
- α-Cyano-3-methylacetophenone Synonym
- 3-(3-Methylphenyl)-3-oxopropanenitrile 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#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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
