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Vinyl Benzoate
CAS: 769-78-8 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-78-8
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
Vinyl Benzoate
Benzoic acid, ethenyl ester
Benzoic acid, vinyl ester
Vinyl benzoate
Ethenyl benzoate
NSC 2296
Identifiers:
SMILES:
C=COC(=O)c1ccccc1
InChI:
InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
Key Properties
Boiling Point
72-74 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.07 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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 72-74 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOZCZZVUFDCZGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9868999999999999 | RDKit |
| Molar Refractivity | 42.054500000000026 | RDKit |
