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Molecule
4-Chlorobenzyl Chloride
CAS: 104-83-6 · C7H6Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-83-6
- Molecular Formula
- C7H6Cl2
- Molecular Mass
- 161.03 g/mol
Identifiers
CAS Registry Number
104-83-6
SMILES
ClCc1ccc(Cl)cc1
InChI Key
JQZAEUFPPSRDOP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Names and Synonyms
- 4-Chlorobenzyl Chloride Systematic Name
- Benzene, 1-chloro-4-(chloromethyl)- Synonym
- Toluene, p,α-dichloro- Synonym
- 1-Chloro-4-(chloromethyl)benzene Synonym
- p,α-Dichlorotoluene Synonym
- p-Chlorobenzyl chloride Synonym
- α,p-Dichlorotoluene Synonym
- 4-Chlorobenzyl chloride Synonym
- α,4-Dichlorotoluene Synonym
- (4-Chlorophenyl)methyl chloride Synonym
- p-Chlorophenylmethyl chloride Synonym
- 1-(Chloromethyl)-4-chlorobenzene Synonym
- NSC 34032 Synonym
- 4-Chloro-1-(chloromethyl)benzene Synonym
- 4-Chloromethylchlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.03 g/mol | CAS Common Chemistry |
| 161.031 g/mol | RDKit | |
| 161.025 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.388 g/cm3 @ 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 |
| 3.0788 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 41.009000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.984655552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 161.03 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2.
