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4-Methylbenzyl Chloride
CAS: 104-82-5 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-82-5
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
4-Methylbenzyl Chloride
Benzene, 1-(chloromethyl)-4-methyl-
p-Xylene, α-chloro-
1-(Chloromethyl)-4-methylbenzene
α-Chloro-p-xylene
p-Methylbenzyl chloride
p-Xylyl chloride
p-Xylyl-α-chloride
p-(Chloromethyl)toluene
4-Methylbenzyl chloride
(4-Methylphenyl)methyl chloride
p-Tolylmethyl chloride
4-(Chloromethyl)toluene
1-Methyl-4-chloromethylbenzene
NSC 46590
α-Chloro-p-methyltoluene
Identifiers:
SMILES:
Cc1ccc(CCl)cc1
InChI:
InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
Key Properties
Boiling Point
200-202 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.05 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 | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0512 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200-202 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMHZDOTYAVHSEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 4-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 |
