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1-Chloro-3-(Methylthio)Benzene
CAS: 4867-37-2 | C7H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4867-37-2
Molecular Formula:
C7H7ClS
Molecular Mass:
158.65 g/mol
Names and Synonyms:
1-Chloro-3-(Methylthio)Benzene
Benzene, 1-chloro-3-(methylthio)-
Sulfide, m-chlorophenyl methyl
1-Chloro-3-(methylthio)benzene
m-Chlorophenyl methyl sulfide
m-Chlorothioanisole
Methyl m-chlorophenyl sulfide
3-Chlorophenyl methyl sulfide
Methyl 3-chlorophenyl sulfide
NSC 133796
3-(Methylthio)-1-chlorobenzene
3-Chlorothioanisole
1-Chloro-3-methylthiobenzene
3-Methylthiophenyl chloride
1-Chloro-3-(methylsulfanyl)benzene
1-Chloro-3-methylsulfanylbenzene
Identifiers:
SMILES:
CSc1cccc(Cl)c1
InChI:
InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Key Properties
Boiling Point
112 °C @ Press: 16 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 | 158.65 g/mol | CAS Common Chemistry |
| 158.65299999999996 g/mol | RDKit | |
| 157.995698904 g/mol | RDKit | |
| Boiling Point | 112 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(SC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTGSDZVASWKUHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-(methylthio)benzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0619000000000014 | RDKit |
| Molar Refractivity | 43.23300000000002 | RDKit |
