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Molecule
4-Ethylbenzyl Chloride
CAS: 1467-05-6 · C9H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1467-05-6
- Molecular Formula
- C9H11Cl
- Molecular Mass
- 154.64 g/mol
Identifiers
CAS Registry Number
1467-05-6
SMILES
CCc1ccc(CCl)cc1
InChI Key
DUBCVXSYZVTCOC-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3
Names and Synonyms
- 4-Ethylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-4-ethyl- Synonym
- Toluene, α-chloro-p-ethyl- Synonym
- 1-(Chloromethyl)-4-ethylbenzene Synonym
- p-Chloromethylethylbenzene Synonym
- p-Ethylbenzyl chloride Synonym
- 4-Ethylbenzyl chloride Synonym
- α-Chloro-p-ethyltoluene Synonym
- 1-Chloromethyl-4-ethylbenzene Synonym
- 4-(Chloromethyl)-1-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.637 g/mol | chempirical lib | |
| Boiling Point | 92-93 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUBCVXSYZVTCOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethylbenzyl 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 | 2.987800000000002 | RDKit |
| 2.9878 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 45.377000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 154.054928032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 154.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Cl.
