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Molecule
Benzoylacetonitrile
CAS: 614-16-4 · C9H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-16-4
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
614-16-4
SMILES
N#CCC(=O)c1ccccc1
InChI Key
ZJRCIQAMTAINCB-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
Names and Synonyms
- Benzoylacetonitrile Common Name
- Benzenepropanenitrile, β-oxo- Synonym
- Acetonitrile, benzoyl- Synonym
- β-Oxobenzenepropanenitrile Synonym
- ω-Cyanoacetophenone Synonym
- Benzoylacetonitrile Synonym
- α-Cyanoacetophenone Synonym
- Phenacyl cyanide Synonym
- 2-Cyanoacetophenone Synonym
- 3-Phenyl-3-ketopropionitrile Synonym
- Cyanomethyl phenyl ketone Synonym
- 3-Oxo-3-phenylpropanenitrile Synonym
- Benzoylcyanomethane Synonym
- 3-Phenyl-3-oxopropanenitrile Synonym
- 3-Oxo-3-phenylpropionitrile Synonym
- NSC 4713 Synonym
- β-Oxobenzenepropionitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.161 g/mol | RDKit | |
| 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 |
| 1.783 | RDKit | |
| Molar Refractivity | 41.00250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 145.052763844 g/mol | RDKit |
| Boiling Point | 160 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO.
