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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 Weight:
140.613 g/mol
Names and Synonyms:
2-Methylbenzyl Chloride
o-Xylyl-α-chloride
o-Xylyl chloride
ω-Chloro-o-xylene
1-(Chloromethyl)-2-methylbenzene
o-Xylene, α-chloro-
1-Methyl-2-chloromethylbenzene
o-Chloromethyltoluene
2-(Chloromethyl)toluene
2-Methylbenzyl chloride
α-Chloro-o-xylene
o-Methylbenzyl chloride
Benzene, 1-(chloromethyl)-2-methyl-
Identifiers:
SMILES:
Cc1ccccc1CCl
InChI:
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.613 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.039277968 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.7338200000000006 | RDKit |
| molecular_mass | 140.61 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 195-203 °C None | Legacy Database |
| cas-canonical-smile | ClCC=1C=CC=CC1C None | Legacy Database |
| cas-density | 1.083 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VQRBXYBBGHOGFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96.7 °C None | Legacy Database |
| cas-name | 2-Methylbenzyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.73600000000002 | RDKit |
