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4-Chlorobenzyl Chloride
CAS: 104-83-6 | C7H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-83-6
Molecular Formula:
C7H6Cl2
Molecular Mass:
161.03 g/mol
Names and Synonyms:
4-Chlorobenzyl Chloride
Benzene, 1-chloro-4-(chloromethyl)-
Toluene, p,α-dichloro-
1-Chloro-4-(chloromethyl)benzene
p,α-Dichlorotoluene
p-Chlorobenzyl chloride
α,p-Dichlorotoluene
4-Chlorobenzyl chloride
α,4-Dichlorotoluene
(4-Chlorophenyl)methyl chloride
p-Chlorophenylmethyl chloride
1-(Chloromethyl)-4-chlorobenzene
NSC 34032
4-Chloro-1-(chloromethyl)benzene
4-Chloromethylchlorobenzene
Identifiers:
SMILES:
ClCc1ccc(Cl)cc1
InChI:
InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
223 °C
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 161.03 g/mol | CAS Common Chemistry |
| 161.031 g/mol | RDKit | |
| 159.984655552 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.388 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JQZAEUFPPSRDOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzyl chloride | 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 | 3.078800000000002 | RDKit |
| Molar Refractivity | 41.009000000000015 | RDKit |
