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Molecule
2,4,6-Trimethylbenzyl Chloride
CAS: 1585-16-6 · C10H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1585-16-6
- Molecular Formula
- C10H13Cl
- Molecular Mass
- 168.67 g/mol
Identifiers
CAS Registry Number
1585-16-6
SMILES
Cc1cc(C)c(CCl)c(C)c1
InChI Key
UNRGEIXQCZHICP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3
Names and Synonyms
- 2,4,6-Trimethylbenzyl Chloride Synonym
- Benzene, 2-(chloromethyl)-1,3,5-trimethyl- Synonym
- 2-(Chloromethyl)-1,3,5-trimethylbenzene Synonym
- 1-Chloromethyl-2,4,6-trimethylbenzene Synonym
- 2,4,6-Trimethylbenzyl chloride Synonym
- α2-Chloroisodurene Synonym
- (Chloromethyl)mesitylene Synonym
- Mesitylmethyl chloride Synonym
- o,o,p-Trimethylbenzyl chloride Synonym
- α-Chloroisodurene Synonym
- NSC 405484 Synonym
- 1,3,5-Trimethyl-2-(chloromethyl)benzene Synonym
- 2-Chloromethyl-1,3,5-trimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.67 g/mol | CAS Common Chemistry |
| 168.667 g/mol | RDKit | |
| 168.664 g/mol | chempirical lib | |
| Canonical SMILES | ClCC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNRGEIXQCZHICP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.350660000000002 | RDKit |
| 3.3507 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.21000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 g/mol | RDKit |
| Boiling Point | 119 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 168.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
