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3,5-Dimethylbenzyl Chloride
CAS: 2745-54-2 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2745-54-2
Molecular Formula:
C9H11Cl
Molecular Mass:
154.64 g/mol
Names and Synonyms:
3,5-Dimethylbenzyl Chloride
Benzene, 1-(chloromethyl)-3,5-dimethyl-
Mesitylene, α-chloro-
1-(Chloromethyl)-3,5-dimethylbenzene
α-Chloromesitylene
3,5-Dimethylbenzyl chloride
1,3-Dimethyl-5-chloromethylbenzene
3,5-Dimethyl(chloromethyl)benzene
Identifiers:
SMILES:
Cc1cc(C)cc(CCl)c1
InChI:
InChI=1S/C9H11Cl/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3
Key Properties
Boiling Point
250 °C @ Press: 750 Torr
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 | 154.64 g/mol | CAS Common Chemistry |
| 154.054928032 g/mol | RDKit | |
| Boiling Point | 250 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYNVRRYQTHUESZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dimethylbenzyl chloride | 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 | 3.0422400000000014 | RDKit |
| Molar Refractivity | 45.47300000000003 | RDKit |
