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2,5-Dimethylbenzyl Chloride
CAS: 824-45-3 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-45-3
Molecular Formula:
C9H11Cl
Molecular Weight:
154.64000000000001 g/mol
Names and Synonyms:
2,5-Dimethylbenzyl Chloride
Benzene, 2-(chloromethyl)-1,4-dimethyl-
2-(Chloromethyl)-1,4-dimethylbenzene
2,5-Dimethylbenzyl chloride
(Chloromethyl)-p-xylene
2-Chloromethyl-p-xylene
1-(Chloromethyl)-2,5-dimethylbenzene
1,4-Dimethyl-2-chloromethylbenzene
NSC 133437
2-Chloromethyl-1,4-dimethylbenzene
Identifiers:
SMILES:
Cc1ccc(C)c(CCl)c1
InChI:
InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.64 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database | |
| cas-boiling-point | 120-121 °C @ Press: 23 Torr | Legacy Database | |
| cas-canonical-smile | ClCC1=CC(=CC=C1C)C | Legacy Database | |
| cas-density | 0.955 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=PECXPZGFZFGDRD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 145-147 °C @ Solvent: Methanol, Water | Legacy Database | |
| cas-name | 2,5-Dimethylbenzyl chloride | Legacy Database | |
| LogP | 3.0422400000000014 | RDKit | |
| Molecular | Molecular Weight | 154.64000000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.054928032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 45.47300000000002 | RDKit |
