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(S)-Styrene Oxide
CAS: 20780-54-5 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20780-54-5
Molecular Formula:
C8H8O
Molecular Weight:
120.15099999999997 g/mol
Names and Synonyms:
(S)-Styrene Oxide
Oxirane, 2-phenyl-, (2S)-
Benzene, (epoxyethyl)-, (S)-
Oxirane, phenyl-, (S)-
Oxirane, phenyl-, (2S)-
(2S)-2-Phenyloxirane
(S)-(-)-Phenylepoxyethane
(S)-Styrene oxide
(S)-(-)-Styrene oxide
(S)-Phenyloxirane
(S)-Phenylethylene oxide
(-)-Styrene oxide
(S)-(-)-Phenyloxirane
(S)-Styrene 7,8-oxide
(-)-Phenyloxirane
(S)-Epoxystyrene
(2S)-Phenyloxirane
(2S)-2-Phenyloxirane
Identifiers:
SMILES:
c1ccc([C@H]2CO2)cc1
InChI:
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.15099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 12.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7578999999999998 | RDKit |
| molecular_mass | 120.15 g/mol | Legacy Database |
| cas-boiling-point | 88-89 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | O1CC1C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AWMVMTVKBNGEAK-MRVPVSSYSA-N None | Legacy Database |
| cas-name | (S)-Styrene oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.135000000000005 | RDKit |
