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Molecule
3-Benzoyl-Α-Methylbenzeneacetonitrile
CAS: 42872-30-0 · C16H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42872-30-0
- Molecular Formula
- C16H13NO
- Molecular Mass
- 235.29 g/mol
Identifiers
CAS Registry Number
42872-30-0
SMILES
CC(C#N)c1cccc(C(=O)c2ccccc2)c1
InChI Key
RGYOCHMZSLUCNP-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Benzoyl-Α-Methylbenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3-benzoyl-α-methyl- Synonym
- 3-Benzoyl-α-methylbenzeneacetonitrile Synonym
- 2-(3-Benzoylphenyl)propionitrile Synonym
- 2-(m-Benzoylphenyl)propionitrile Synonym
- 2-(3-Benzoylphenyl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.29 g/mol | CAS Common Chemistry |
| 235.286 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 |
| 3.5447 | RDKit | |
| Molar Refractivity | 70.34450000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 235.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 235.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO.
