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Molecule
2-Chloro-4-(Chloromethyl)-1-Methylbenzene
CAS: 2719-40-6 · C8H8Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2719-40-6
- Molecular Formula
- C8H8Cl2
- Molecular Mass
- 175.06 g/mol
Identifiers
CAS Registry Number
2719-40-6
SMILES
Cc1ccc(CCl)cc1Cl
InChI Key
JTMYLQKKQFLIGV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,5H2,1H3
Names and Synonyms
- 2-Chloro-4-(Chloromethyl)-1-Methylbenzene Systematic Name
- Benzene, 2-chloro-4-(chloromethyl)-1-methyl- Synonym
- p-Xylene, α4,2-dichloro- Synonym
- 2-Chloro-4-(chloromethyl)-1-methylbenzene Synonym
- 3-Chloro-4-methylbenzyl chloride Synonym
- 3-Chloro-1-(chloromethyl)-4-methylbenzene Synonym
- α4,2-Dichloro-p-xylene Synonym
- 1-Methyl-2-chloro-4-chloromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.06 g/mol | CAS Common Chemistry |
| 175.05800000000002 g/mol | RDKit | |
| 175.058 g/mol | RDKit | |
| 175.052 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(=CC=C1C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTMYLQKKQFLIGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-(chloromethyl)-1-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.387220000000002 | RDKit |
| 3.3872 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 45.746000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.000305616 g/mol | RDKit |
| Boiling Point | 124 °C @ 20 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
160
140
120
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40
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 = 175.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2.
