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3-Benzoyl-Α-Methylbenzeneacetonitrile
CAS: 42872-30-0 | C16H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42872-30-0
Molecular Formula:
C16H13NO
Molecular Mass:
235.29 g/mol
Names and Synonyms:
3-Benzoyl-Α-Methylbenzeneacetonitrile
Benzeneacetonitrile, 3-benzoyl-α-methyl-
3-Benzoyl-α-methylbenzeneacetonitrile
2-(3-Benzoylphenyl)propionitrile
2-(m-Benzoylphenyl)propionitrile
2-(3-Benzoylphenyl)propanenitrile
Identifiers:
SMILES:
CC(C#N)c1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
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 | 235.29 g/mol | CAS Common Chemistry |
| 235.286 g/mol | RDKit | |
| 235.099714036 g/mol | RDKit | |
| Canonical SMILES | N#CC(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGYOCHMZSLUCNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Benzoyl-α-methylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 3.5446800000000023 | RDKit |
| Molar Refractivity | 70.34450000000004 | RDKit |
