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1-Chloro-4-(Methylthio)Benzene
CAS: 123-09-1 | C7H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-09-1
Molecular Formula:
C7H7ClS
Molecular Mass:
158.65 g/mol
Names and Synonyms:
1-Chloro-4-(Methylthio)Benzene
Benzene, 1-chloro-4-(methylthio)-
Sulfide, p-chlorophenyl methyl
1-Chloro-4-(methylthio)benzene
p-Chlorothioanisole
Methyl 4-chlorophenyl sulfide
4-Chlorothioanisole
Methyl p-chlorophenyl sulfide
p-Chlorophenyl methyl sulfide
4-Chlorophenyl methyl sulfide
p-(Methylthio)chlorobenzene
NSC 72090
1-Chloro-4-(methylsulfanyl)benzene
1-Chloro-4-methylsulfanylbenzene
(4-Chlorophenyl)(methyl)sulfane
Identifiers:
SMILES:
CSc1ccc(Cl)cc1
InChI:
InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
18-19 °C
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 |
| 158.653 g/mol | RDKit | |
| 157.995698904 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIQQUVJOLVCZKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-19 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(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 |
