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Β-Phenylbenzenepropanenitrile
CAS: 2286-54-6 | C15H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2286-54-6
Molecular Formula:
C15H13N
Molecular Mass:
207.28 g/mol
Names and Synonyms:
Β-Phenylbenzenepropanenitrile
β-Phenylbenzenepropanenitrile
Benzenepropanenitrile, β-phenyl-
Propionitrile, 3,3-diphenyl-
3,3-Diphenylpropionitrile
3,3-Diphenylpropanenitrile
Identifiers:
SMILES:
N#CCC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
Key Properties
Boiling Point
175-178 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
88.5 °C
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 | |
| Boiling Point | 175-178 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INERKLNEVAZSCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | β-Phenylbenzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.7321800000000023 | RDKit |
| Molar Refractivity | 64.95700000000004 | RDKit |
