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2-Chloro-4-(Chloromethyl)-1-Methylbenzene
CAS: 2719-40-6 | C8H8Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2719-40-6
Molecular Formula:
C8H8Cl2
Molecular Mass:
175.06 g/mol
Names and Synonyms:
2-Chloro-4-(Chloromethyl)-1-Methylbenzene
Benzene, 2-chloro-4-(chloromethyl)-1-methyl-
p-Xylene, α4,2-dichloro-
2-Chloro-4-(chloromethyl)-1-methylbenzene
3-Chloro-4-methylbenzyl chloride
3-Chloro-1-(chloromethyl)-4-methylbenzene
α4,2-Dichloro-p-xylene
1-Methyl-2-chloro-4-chloromethylbenzene
Identifiers:
SMILES:
Cc1ccc(CCl)cc1Cl
InChI:
InChI=1S/C8H8Cl2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,5H2,1H3
Key Properties
Boiling Point
124 °C @ Press: 20 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 | 175.06 g/mol | CAS Common Chemistry |
| 175.05800000000002 g/mol | RDKit | |
| 174.000305616 g/mol | RDKit | |
| Boiling Point | 124 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(=CC=C1C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTMYLQKKQFLIGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-(chloromethyl)-1-methylbenzene | 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 | 3.387220000000002 | RDKit |
| Molar Refractivity | 45.746000000000016 | RDKit |
