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Diphenylacetonitrile
CAS: 86-29-3 | C14H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-29-3
Molecular Formula:
C14H11N
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Diphenylacetonitrile
Benzeneacetonitrile, α-phenyl-
Acetonitrile, diphenyl-
α-Phenylbenzeneacetonitrile
Dipan
Diphenyl-α-cyanomethane
Diphenylmethyl cyanide
α-Phenylbenzyl cyanide
Diphenatrile
Diphenylacetonitrile
Benzhydryl cyanide
α-Phenylphenylacetonitrile
NSC 130268
NSC 884
Identifiers:
SMILES:
N#CC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
Key Properties
Boiling Point
182-184 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
74.3 °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 | 193.25 g/mol | CAS Common Chemistry |
| 193.249 g/mol | RDKit | |
| 193.089149352 g/mol | RDKit | |
| Boiling Point | 182-184 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H | CAS Common Chemistry |
| InChI Key | InChIKey=NEBPTMCRLHKPOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.3 °C | CAS Common Chemistry |
| Name | Diphenylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.342080000000002 | RDKit |
| Molar Refractivity | 60.34000000000003 | RDKit |
