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Molecule
Β-Phenylbenzenepropanenitrile
CAS: 2286-54-6 · C15H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2286-54-6
- Molecular Formula
- C15H13N
- Molecular Mass
- 207.28 g/mol
Identifiers
CAS Registry Number
2286-54-6
SMILES
N#CCC(c1ccccc1)c1ccccc1
InChI Key
INERKLNEVAZSCI-UHFFFAOYSA-N
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
Names and Synonyms
- Β-Phenylbenzenepropanenitrile Common Name
- β-Phenylbenzenepropanenitrile Synonym
- Benzenepropanenitrile, β-phenyl- Synonym
- Propionitrile, 3,3-diphenyl- Synonym
- 3,3-Diphenylpropionitrile Synonym
- 3,3-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 | |
| 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 |
| 3.7322 | RDKit | |
| Molar Refractivity | 64.95700000000004 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 |
| Boiling Point | 175-178 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 207.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13N.
