Back to Search
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 Mass:
140.61 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
Key Properties
Boiling Point
195.5 °C
CAS Common Chemistry
Melting Point
48-49 °C
CAS Common Chemistry
Density
1.07 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 |
| 140.61300000000003 g/mol | RDKit | |
| 140.039277968 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.072 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 195.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZBOHNCMCCSTJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 3-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 |
