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Styrene
CAS: 100-42-5 | C8H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-42-5
Molecular Formula:
C8H8
Molecular Weight:
104.15199999999997 g/mol
Names and Synonyms:
Styrene
PS 124N
EM 50
BYX 6
STC
Vinylbenzol
Cinnamene
Ethenylbenzene
M 00247
Styrole
Styrolution PS 124N
S 0095
NSC 62785
Vinylbenzene
Styrol
Phenylethylene
Phenylethene
Styrene
Maomin SM
TTB 7302
Styropol SO
Phenethylene
Benzene, ethenyl-
Styrolene
Identifiers:
SMILES:
C=Cc1ccccc1
InChI:
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
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 | 104.15199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3296 | RDKit |
| cas-name | Styrene None | Legacy Database |
| wikipedia-name | Styrene None | Legacy Database |
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Styrene None | Legacy Database |
| cas-boiling-point | 145 °C None | Legacy Database |
| cas-canonical-smile | C=CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9060 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -31 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.53300000000001 | RDKit |
