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2-Chlorostyrene
CAS: 2039-87-4 | C8H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2039-87-4
Molecular Formula:
C8H7Cl
Molecular Weight:
138.59699999999998 g/mol
Names and Synonyms:
2-Chlorostyrene
Benzene, 1-chloro-2-ethenyl-
Styrene, o-chloro-
1-Chloro-2-ethenylbenzene
o-Chlorostyrene
2-Chlorostyrene
o-Chlorovinylbenzene
NSC 18601
1-Chloro-2-vinylbenzene
o-Chlorosytrene
Identifiers:
SMILES:
C=Cc1ccccc1Cl
InChI:
InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.60 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Chlorostyrene None | Legacy Database |
| cas-boiling-point | 188.7 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClC=1C=CC=CC1C=C None | Legacy Database |
| cas-density | 1.1 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ISRGONDNXBCDBM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -63.1 °C None | Legacy Database |
| cas-name | 2-Chlorostyrene None | Legacy Database |
| wikipedia-name | 2-Chlorostyrene None | Legacy Database |
| LogP | 2.9830000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.59699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.54300000000002 | RDKit |
