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2-(Acetyloxy)-2-Propenenitrile
CAS: 3061-65-2 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3061-65-2
Molecular Formula:
C5H5NO2
Molecular Mass:
111.10 g/mol
Names and Synonyms:
2-(Acetyloxy)-2-Propenenitrile
2-Propenenitrile, 2-(acetyloxy)-
Acrylonitrile, 2-hydroxy-, acetate (ester)
Acrylonitrile, 2-hydroxy-, acetate
2-(Acetyloxy)-2-propenenitrile
Acetic acid, 1-cyanovinyl ester
α-Acetoxyacrylonitrile
2-Acetoxyacrylonitrile
α-Cyanovinyl acetate
1-Cyanovinyl acetate
2-Acetoxypropenenitrile
1-Cyanoethenyl acetate
Identifiers:
SMILES:
C=C(C#N)OC(C)=O
InChI:
InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
Key Properties
Boiling Point
104-107 °C @ Press: 100 Torr
CAS Common Chemistry
Density
1.06 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
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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 | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.0320284 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 104-107 °C @ Press: 100 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(OC(=O)C)=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFSHREXVLSTLFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Acetyloxy)-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.089999999999996 Ų | RDKit |
| LogP | 0.5867799999999999 | RDKit |
| Molar Refractivity | 26.518999999999995 | RDKit |
