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Molecule
2-Phenylpropionitrile
CAS: 1823-91-2 · C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1823-91-2
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
1823-91-2
SMILES
CC(C#N)c1ccccc1
InChI Key
NVAOLENBKNECGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
Names and Synonyms
- 2-Phenylpropionitrile Synonym
- Benzeneacetonitrile, α-methyl- Synonym
- Hydratroponitrile Synonym
- α-Methylbenzeneacetonitrile Synonym
- α-Phenylpropionitrile Synonym
- 2-Phenylpropionitrile Synonym
- α-Methylbenzyl cyanide Synonym
- α-Phenylethyl cyanide Synonym
- 2-Phenylpropanenitrile Synonym
- α-Cyanoethylbenzene Synonym
- α-Methylphenylacetonitrile Synonym
- dl-α-Phenylethyl isocyanide Synonym
- (±)-2-Phenylpropionitrile Synonym
- dl-2-Phenylpropionitrile Synonym
- (±)-α-Methylbenzeneacetonitrile Synonym
- (±)-α-Methylbenzyl cyanide Synonym
- NSC 11264 Synonym
- NSC 37485 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.98542 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVAOLENBKNECGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C @ Solvent: Diethyl ether, Chloroform | CAS Common Chemistry |
| Name | 2-Phenylpropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3136800000000006 | RDKit |
| 2.3137 | RDKit | |
| Molar Refractivity | 40.47000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 131.18 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
