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2,4,6-Trimethylbenzyl Chloride
CAS: 1585-16-6 | C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1585-16-6
Molecular Formula:
C10H13Cl
Molecular Mass:
168.67 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzyl Chloride
Benzene, 2-(chloromethyl)-1,3,5-trimethyl-
2-(Chloromethyl)-1,3,5-trimethylbenzene
1-Chloromethyl-2,4,6-trimethylbenzene
2,4,6-Trimethylbenzyl chloride
α2-Chloroisodurene
(Chloromethyl)mesitylene
Mesitylmethyl chloride
o,o,p-Trimethylbenzyl chloride
α-Chloroisodurene
NSC 405484
1,3,5-Trimethyl-2-(chloromethyl)benzene
2-Chloromethyl-1,3,5-trimethylbenzene
Identifiers:
SMILES:
Cc1cc(C)c(CCl)c(C)c1
InChI:
InChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3
Key Properties
Boiling Point
119 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
37 °C
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 | 168.67 g/mol | CAS Common Chemistry |
| 168.667 g/mol | RDKit | |
| 168.070578096 g/mol | RDKit | |
| Boiling Point | 119 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.21000000000003 | RDKit |
