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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 Weight:
129.16199999999998 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
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 129.16 g/mol | Legacy Database |
density | 1.03 g/cm³ | Legacy Database |
cas-boiling-point | 134-136 °C @ Press: 12 Torr None | Legacy Database |
cas-canonical-smile | N#CC=CC=1C=CC=CC1 None | Legacy Database |
cas-density | 1.031 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H None | Legacy Database |
cas-inchi-key | InChIKey=ZWKNLRXFUTWSOY-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 20.5 °C None | Legacy Database |
cas-name | Cinnamonitrile None | Legacy Database |
LogP | 2.2233799999999997 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 129.16199999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 129.057849224 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 41.08900000000002 | RDKit |