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Cinnamonitrile
CAS: 1885-38-7 | C9H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1885-38-7
Molecular Formula:
C9H7N
Molecular Mass:
129.16 g/mol
Names and Synonyms:
Cinnamonitrile
2-Propenenitrile, 3-phenyl-, (2E)-
Cinnamonitrile, (E)-
2-Propenenitrile, 3-phenyl-, (E)-
(2E)-3-Phenyl-2-propenenitrile
trans-β-Phenylacrylonitrile
trans-Cinnamonitrile
trans-3-Phenylpropenonitrile
(E)-Cinnamonitrile
(E)-3-Phenylacrylonitrile
(E)-3-Phenylpropenenitrile
trans-3-Phenyl-2-propenenitrile
(2E)-3-Phenylprop-2-enenitrile
NSC 77496
(2E)-3-Phenylprop-2-enenitrile
3-trans-Phenyl-acrylonitrile
(E)-Cinnamyl nitrile
Cinnamalva
Identifiers:
SMILES:
N#C/C=C/c1ccccc1
InChI:
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
Key Properties
Boiling Point
263.8 °C
CAS Common Chemistry
Melting Point
22 °C
CAS Common Chemistry
Density
1.04 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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0374 g/cm3 @ Temp: 15.2 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cinnamonitrile | CAS Common Chemistry |
| Boiling Point | 263.8 °C | 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/b7-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKNLRXFUTWSOY-QPJJXVBHSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | (2E)-3-Phenyl-2-propenenitrile | CAS Common Chemistry |
| 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 |
