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Molecule
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
Identifiers
CAS Registry Number
86-29-3
SMILES
N#CC(c1ccccc1)c1ccccc1
InChI Key
NEBPTMCRLHKPOB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
Names and Synonyms
- Diphenylacetonitrile Common Name
- Benzeneacetonitrile, α-phenyl- Synonym
- Acetonitrile, diphenyl- Synonym
- α-Phenylbenzeneacetonitrile Synonym
- Dipan Synonym
- Diphenyl-α-cyanomethane Synonym
- Diphenylmethyl cyanide Synonym
- α-Phenylbenzyl cyanide Synonym
- Diphenatrile Synonym
- Diphenylacetonitrile Synonym
- Benzhydryl cyanide Synonym
- α-Phenylphenylacetonitrile Synonym
- NSC 130268 Synonym
- NSC 884 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.249 g/mol | RDKit | |
| 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 |
| 3.3421 | RDKit | |
| Molar Refractivity | 60.34000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 193.089149352 g/mol | RDKit |
| Boiling Point | 182-184 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11N.
