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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 Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
20780-54-5
SMILES
c1ccc([C@H]2CO2)cc1
InChI Key
AWMVMTVKBNGEAK-MRVPVSSYSA-N
InChI
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
Names and Synonyms
- (S)-Styrene Oxide Synonym
- Oxirane, 2-phenyl-, (2S)- Synonym
- Benzene, (epoxyethyl)-, (S)- Synonym
- Oxirane, phenyl-, (S)- Synonym
- Oxirane, phenyl-, (2S)- Synonym
- (2S)-2-Phenyloxirane Synonym
- (S)-(-)-Phenylepoxyethane Synonym
- (S)-Styrene oxide Synonym
- (S)-(-)-Styrene oxide Synonym
- (S)-Phenyloxirane Synonym
- (S)-Phenylethylene oxide Synonym
- (-)-Styrene oxide Synonym
- (S)-(-)-Phenyloxirane Synonym
- (S)-Styrene 7,8-oxide Synonym
- (-)-Phenyloxirane Synonym
- (S)-Epoxystyrene Synonym
- (2S)-Phenyloxirane Synonym
- (2S)-2-Phenyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999997 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Canonical SMILES | O1CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AWMVMTVKBNGEAK-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (S)-Styrene oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 1.7578999999999998 | RDKit |
| 1.7579 | RDKit | |
| Molar Refractivity | 35.135000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 120.057514876 g/mol | RDKit |
| Boiling Point | 88-89 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C8H8O.
