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2-Methylbenzyl Chloride
CAS: 552-45-4 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552-45-4
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
2-Methylbenzyl Chloride
Benzene, 1-(chloromethyl)-2-methyl-
o-Methylbenzyl chloride
α-Chloro-o-xylene
2-Methylbenzyl chloride
2-(Chloromethyl)toluene
o-Chloromethyltoluene
1-Methyl-2-chloromethylbenzene
o-Xylene, α-chloro-
1-(Chloromethyl)-2-methylbenzene
ω-Chloro-o-xylene
o-Xylyl chloride
o-Xylyl-α-chloride
Identifiers:
SMILES:
Cc1ccccc1CCl
InChI:
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
195-203 °C
CAS Common Chemistry
Melting Point
96.7 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 140.61 g/mol | CAS Common Chemistry |
| 140.613 g/mol | RDKit | |
| 140.039277968 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.083 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 195-203 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQRBXYBBGHOGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.7 °C | CAS Common Chemistry |
| Name | 2-Methylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.7338200000000006 | RDKit |
| Molar Refractivity | 40.73600000000002 | RDKit |
