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Cinnamonitrile
CAS: 4360-47-8 | C9H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4360-47-8
Molecular Formula:
C9H7N
Molecular Mass:
129.16 g/mol
Names and Synonyms:
Cinnamonitrile
2-Propenenitrile, 3-phenyl-
1-Cyano-2-phenylethene
1-Cyano-2-phenylethylene
β-Phenylacrylonitrile
3-Phenylpropenenitrile
NSC 42118
NSC 49137
Cinnamyl nitrile
Cinnamonitrile
3-Phenyl-2-propenenitrile
Styryl cyanide
β-Cyanostyrene
3-Phenylacrylonitrile
Identifiers:
SMILES:
N#CC=Cc1ccccc1
InChI:
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
Key Properties
Boiling Point
134-136 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
20.5 °C
CAS Common Chemistry
Density
1.03 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 | 129.16 g/mol | CAS Common Chemistry |
| 129.16199999999998 g/mol | RDKit | |
| 129.057849224 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.031 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134-136 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKNLRXFUTWSOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Cinnamonitrile | 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 | 2.2233799999999997 | RDKit |
| Molar Refractivity | 41.08900000000002 | RDKit |
