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4-Ethylbenzyl Chloride
CAS: 1467-05-6 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1467-05-6
Molecular Formula:
C9H11Cl
Molecular Mass:
154.64 g/mol
Names and Synonyms:
4-Ethylbenzyl Chloride
Benzene, 1-(chloromethyl)-4-ethyl-
Toluene, α-chloro-p-ethyl-
1-(Chloromethyl)-4-ethylbenzene
p-Chloromethylethylbenzene
p-Ethylbenzyl chloride
4-Ethylbenzyl chloride
α-Chloro-p-ethyltoluene
1-Chloromethyl-4-ethylbenzene
4-(Chloromethyl)-1-ethylbenzene
Identifiers:
SMILES:
CCc1ccc(CCl)cc1
InChI:
InChI=1S/C9H11Cl/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
92-93 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.054928032 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.377000000000024 | RDKit |
