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4-(Methylthio)Benzyl Chloride
CAS: 874-87-3 | C8H9ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-87-3
Molecular Formula:
C8H9ClS
Molecular Mass:
172.68 g/mol
Names and Synonyms:
4-(Methylthio)Benzyl Chloride
Benzene, 1-(chloromethyl)-4-(methylthio)-
Sulfide, α-chloro-p-tolyl methyl
1-(Chloromethyl)-4-(methylthio)benzene
p-(Methylthio)benzyl chloride
4-(Methylthio)benzyl chloride
4-(Chloromethyl)thioanisole
1-Chloromethyl-4-methylthiobenzene
1-Chloromethyl-4-methylsulfanylbenzene
4-(Methylsulfanyl)benzyl chloride
Identifiers:
SMILES:
CSc1ccc(CCl)cc1
InChI:
InChI=1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
Key Properties
Boiling Point
145 °C @ Press: 17 Torr
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 | 172.68 g/mol | CAS Common Chemistry |
| 172.011348968 g/mol | RDKit | |
| Boiling Point | 145 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWVZFHRDLPHBEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylthio)benzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1473000000000013 | RDKit |
| Molar Refractivity | 47.78000000000002 | RDKit |
