Back to Search
Molecule
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
Identifiers
CAS Registry Number
5558-67-8
SMILES
CC(C#N)(c1ccccc1)c1ccccc1
InChI Key
DPVHBXFSKLKYIQ-UHFFFAOYSA-N
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
Names and Synonyms
- Α-Methyl-Α-Phenylbenzeneacetonitrile Common Name
- Benzeneacetonitrile, α-methyl-α-phenyl- Synonym
- Propionitrile, 2,2-diphenyl- Synonym
- α-Methyl-α-phenylbenzeneacetonitrile Synonym
- 2,2-Diphenylpropionitrile Synonym
- 1,1-Diphenylethyl cyanide Synonym
- NSC 62703 Synonym
- 2,2-Diphenylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.28 g/mol | CAS Common Chemistry |
| 207.276 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0671 g/cm3 @ 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 |
| 3.5162 | RDKit | |
| Molar Refractivity | 64.95100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 207.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.28 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13N.
