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Molecule
2-Chlorobenzyl Chloride
CAS: 611-19-8 · C7H6Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-19-8
- Molecular Formula
- C7H6Cl2
- Molecular Mass
- 161.03 g/mol
Identifiers
CAS Registry Number
611-19-8
SMILES
ClCc1ccccc1Cl
InChI Key
BASMANVIUSSIIM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
Names and Synonyms
- 2-Chlorobenzyl Chloride Systematic Name
- Benzene, 1-chloro-2-(chloromethyl)- Synonym
- Toluene, o,α-dichloro- Synonym
- Toluene, α,2-dichloro- Synonym
- 1-Chloro-2-(chloromethyl)benzene Synonym
- o-Chlorobenzyl chloride Synonym
- α,o-Dichlorotoluene Synonym
- 2-Chlorobenzyl chloride Synonym
- o,α-Dichlorotoluene Synonym
- α,2-Dichlorotoluene Synonym
- NSC 8446 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.03 g/mol | CAS Common Chemistry |
| 161.03099999999995 g/mol | RDKit | |
| 161.031 g/mol | RDKit | |
| 161.025 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.078 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BASMANVIUSSIIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | 2-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 | 3.078800000000001 | 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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1
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| 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 = 161.03 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2.
