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Molecule
4-Vinylbenzyl Chloride
CAS: 1592-20-7 · C9H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1592-20-7
- Molecular Formula
- C9H9Cl
- Molecular Mass
- 152.62 g/mol
Identifiers
CAS Registry Number
1592-20-7
SMILES
C=Cc1ccc(CCl)cc1
InChI Key
ZRZHXNCATOYMJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Cl/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1,7H2
Names and Synonyms
- 4-Vinylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-4-ethenyl- Synonym
- Styrene, p-(chloromethyl)- Synonym
- 1-(Chloromethyl)-4-ethenylbenzene Synonym
- p-Vinylbenzyl chloride Synonym
- p-(Chloromethyl)styrene Synonym
- 4-Vinylbenzyl chloride Synonym
- 4-(Chloromethyl)styrene Synonym
- CMS 14 Synonym
- 1-(Chloromethyl)-4-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.62 g/mol | CAS Common Chemistry |
| 152.62400000000002 g/mol | RDKit | |
| 152.624 g/mol | RDKit | |
| 152.621 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Vinylbenzyl_chloride | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRZHXNCATOYMJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Vinylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0684000000000013 | RDKit |
| 3.0684 | RDKit | |
| Molar Refractivity | 46.090000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 152.039277968 g/mol | RDKit |
| Boiling Point | 77.5-79 °C @ 2 Torr | CAS Common Chemistry |
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
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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 = 152.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Cl.
