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Α-Methyl-Α-Phenylbenzeneacetonitrile
CAS: 5558-67-8 | C15H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5558-67-8
Molecular Formula:
C15H13N
Molecular Mass:
207.28 g/mol
Names and Synonyms:
Α-Methyl-Α-Phenylbenzeneacetonitrile
Benzeneacetonitrile, α-methyl-α-phenyl-
Propionitrile, 2,2-diphenyl-
α-Methyl-α-phenylbenzeneacetonitrile
2,2-Diphenylpropionitrile
1,1-Diphenylethyl cyanide
NSC 62703
2,2-Diphenylpropanenitrile
Identifiers:
SMILES:
CC(C#N)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H13N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3
Key Properties
Boiling Point
310-313 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 207.28 g/mol | CAS Common Chemistry |
| 207.276 g/mol | RDKit | |
| 207.104799416 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0671 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 310-313 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPVHBXFSKLKYIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methyl-α-phenylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.516180000000002 | RDKit |
| Molar Refractivity | 64.95100000000004 | RDKit |
