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3-Methylbenzyl Chloride
CAS: 620-19-9 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-19-9
Molecular Formula:
C8H9Cl
Molecular Weight:
140.61300000000003 g/mol
Names and Synonyms:
3-Methylbenzyl Chloride
Benzene, 1-(chloromethyl)-3-methyl-
m-Xylene, α-chloro-
1-(Chloromethyl)-3-methylbenzene
m-Xylyl chloride
m-Xylyl-α-chloride
α-Chloro-m-xylene
m-(Chloromethyl)toluene
m-Methylbenzyl chloride
3-Methylbenzyl chloride
3-(Chloromethyl)toluene
3-Methylphenylmethyl chloride
1-Chloromethyl-3-methylbenzene
1-Methyl-3-chloromethylbenzene
NSC 76592
Identifiers:
SMILES:
Cc1cccc(CCl)c1
InChI:
InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.61 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 195.5 °C None | Legacy Database |
| cas-canonical-smile | ClCC=1C=CC=C(C1)C None | Legacy Database |
| cas-density | 1.072 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LZBOHNCMCCSTJX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48-49 °C None | Legacy Database |
| cas-name | 3-Methylbenzyl chloride None | Legacy Database |
| LogP | 2.7338200000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.61300000000003 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.73600000000002 | RDKit |
