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Molecule
2,6-Dichlorostyrene
CAS: 28469-92-3 · C8H6Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28469-92-3
- Molecular Formula
- C8H6Cl2
- Molecular Mass
- 173.04 g/mol
Identifiers
CAS Registry Number
28469-92-3
SMILES
C=Cc1c(Cl)cccc1Cl
InChI Key
YJCVRMIJBXTMNR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2
Names and Synonyms
- 2,6-Dichlorostyrene Systematic Name
- Benzene, 1,3-dichloro-2-ethenyl- Synonym
- Styrene, 2,6-dichloro- Synonym
- 1,3-Dichloro-2-ethenylbenzene Synonym
- 2,6-Dichlorostyrene Synonym
- 1,3-Dichloro-2-vinylbenzene Synonym
- NSC 89716 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.04 g/mol | CAS Common Chemistry |
| 173.04199999999997 g/mol | RDKit | |
| 173.042 g/mol | RDKit | |
| 173.036 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YJCVRMIJBXTMNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorostyrene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.636400000000001 | RDKit |
| 3.6364 | RDKit | |
| Molar Refractivity | 46.55300000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.984655552 g/mol | RDKit |
| Boiling Point | 57-60 °C @ 3.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 173.04 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
