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(+)-Styrene Oxide
CAS: 20780-53-4 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20780-53-4
Molecular Formula:
C8H8O
Molecular Weight:
120.15099999999997 g/mol
Names and Synonyms:
(+)-Styrene Oxide
Oxirane, 2-phenyl-, (2R)-
Benzene, (epoxyethyl)-, (R)-(+)-
Oxirane, phenyl-, (R)-
Oxirane, phenyl-, (2R)-
(2R)-2-Phenyloxirane
(+)-(R)-Styrene oxide
(+)-Styrene oxide
(R)-(+)-Phenyloxirane
(R)-Phenylethylene oxide
(R)-Styrene 7,8-oxide
(+)-Phenyloxirane
(R)-(+)-Styrene oxide
(R)-Epoxystyrene
(R)-Phenyloxirane
(2R)-Phenyloxirane
(R)-Styrene oxide
(R)-(+)-Styrene epoxide
(R)-2-Phenyloxirane
(R)-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-/m0/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.15 g/mol | Legacy Database |
| cas-boiling-point | 85-120 °C @ Press: 24 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-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AWMVMTVKBNGEAK-QMMMGPOBSA-N None | Legacy Database |
| cas-name | (+)-Styrene oxide None | Legacy Database |
| LogP | 1.7578999999999998 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.135000000000005 | RDKit |
