Back to Search
Molecule
2,4-Dimethylbenzyl Chloride
CAS: 824-55-5 · C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 824-55-5
- Molecular Formula
- C9H11Cl
- Molecular Mass
- 154.64 g/mol
Identifiers
CAS Registry Number
824-55-5
SMILES
Cc1ccc(CCl)c(C)c1
InChI Key
BETNPSBTDMBHCZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3
Names and Synonyms
- 2,4-Dimethylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-2,4-dimethyl- Synonym
- 1-(Chloromethyl)-2,4-dimethylbenzene Synonym
- 2,4-Dimethylbenzyl chloride Synonym
- 4-(Chloromethyl)-m-xylene Synonym
- 1,3-Dimethyl-4-chloromethylbenzene Synonym
- NSC 405479 Synonym
- NSC 574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.64000000000001 g/mol | RDKit | |
| 154.637 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0597 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 215.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BETNPSBTDMBHCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4-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 |
| 3.0422 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 45.47300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 154.054928032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 154.64 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Cl.
