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Molecule
3-Chlorostyrene
CAS: 2039-85-2 · C8H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2039-85-2
- Molecular Formula
- C8H7Cl
- Molecular Mass
- 138.60 g/mol
Identifiers
CAS Registry Number
2039-85-2
SMILES
C=Cc1cccc(Cl)c1
InChI Key
BOVQCIDBZXNFEJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
Names and Synonyms
- 3-Chlorostyrene Synonym
- Benzene, 1-chloro-3-ethenyl- Synonym
- Styrene, m-chloro- Synonym
- 1-Chloro-3-ethenylbenzene Synonym
- m-Chlorostyrene Synonym
- 3-Chlorostyrene Synonym
- 3-Chlorovinylbenzene Synonym
- 3-Chlorophenylethene Synonym
- NSC 18602 Synonym
- 1-Chloro-3-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.60 g/mol | CAS Common Chemistry |
| 138.597 g/mol | RDKit | |
| 138.594 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1168 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188.7 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(C=C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BOVQCIDBZXNFEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chlorostyrene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.9830000000000014 | RDKit |
| 2.983 | RDKit | |
| Molar Refractivity | 41.54300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.023627904 g/mol | RDKit |
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
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MW = 138.60 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7Cl.
