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Benzenepropanenitrile
CAS: 645-59-0 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-59-0
Molecular Formula:
C9H9N
Molecular Mass:
131.18 g/mol
Names and Synonyms:
Benzenepropanenitrile
Benzenepropanenitrile
Hydrocinnamonitrile
β-Phenylpropionitrile
Benzenepropionitrile
3-Phenylpropionitrile
3-Phenylpropanenitrile
2-Phenylethyl cyanide
(2-Cyanoethyl)benzene
1-Cyano-2-phenylethane
Phenethyl cyanide
1-Phenyl-2-cyanoethane
3-Phenylpropanonitrile
Benzylacetonitrile
Dihydrocinnamonitrile
NSC 16936
Identifiers:
SMILES:
N#CCCc1ccccc1
InChI:
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
-1 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.073499288 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0016 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACRWYXSKEHUQDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Benzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.14278 | RDKit |
| Molar Refractivity | 40.37600000000002 | RDKit |
