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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 Mass:
104.15 g/mol
Names and Synonyms:
Styrene
Styrolene
Benzene, ethenyl-
Styrene
Ethenylbenzene
Cinnamene
Phenethylene
Phenylethene
Phenylethylene
Styrol
Styrole
Vinylbenzene
Vinylbenzol
Styropol SO
NSC 62785
TTB 7302
Maomin SM
S 0095
STC
Styrolution PS 124N
BYX 6
EM 50
M 00247
PS 124N
Identifiers:
SMILES:
C=Cc1ccccc1
InChI:
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Key Properties
Boiling Point
145 °C
CAS Common Chemistry
Melting Point
-31 °C
CAS Common Chemistry
Density
0.91 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 | 104.15 g/mol | CAS Common Chemistry |
| 104.15199999999997 g/mol | RDKit | |
| 104.062600256 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9060 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Styrene | CAS Common Chemistry |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Styrene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3296 | RDKit |
| Molar Refractivity | 36.53300000000001 | RDKit |
