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Molecule
Α-Ethylbenzeneacetonitrile
CAS: 769-68-6 · C10H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 769-68-6
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
769-68-6
SMILES
CCC(C#N)c1ccccc1
InChI Key
IZPUPXNVRNBDSW-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
Names and Synonyms
- Α-Ethylbenzeneacetonitrile Synonym
- Benzeneacetonitrile, α-ethyl- Synonym
- Butyronitrile, 2-phenyl- Synonym
- α-Ethylbenzeneacetonitrile Synonym
- Butanenitrile, 2-phenyl- Synonym
- 2-Phenylbutyronitrile Synonym
- 1-Cyano-1-phenylpropane Synonym
- α-Phenylbutyronitrile Synonym
- 2-Phenylbutanenitrile Synonym
- (±)-2-Phenylbutyronitrile Synonym
- NSC 11272 Synonym
- NSC 2373 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999998 g/mol | RDKit | |
| 145.205 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.977 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZPUPXNVRNBDSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Ethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.703780000000001 | RDKit |
| 2.7038 | RDKit | |
| Molar Refractivity | 45.087000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
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 = 145.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
