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[(Chloromethyl)Thio]Benzene
CAS: 7205-91-6 | C7H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7205-91-6
Molecular Formula:
C7H7ClS
Molecular Mass:
158.65 g/mol
Names and Synonyms:
[(Chloromethyl)Thio]Benzene
Benzene, [(chloromethyl)thio]-
Sulfide, chloromethyl phenyl
[(Chloromethyl)thio]benzene
Chloromethyl phenyl sulfide
(Chloromethylthio)benzene
(Phenylthio)methyl chloride
Phenyl chloromethyl sulfide
Chloromethyl phenyl thioether
Chloro(phenylthio)methane
α-Chlorothioanisole
NSC 203003
Identifiers:
SMILES:
ClCSc1ccccc1
InChI:
InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
98 °C @ Press: 12 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 |
| 158.653 g/mol | RDKit | |
| 157.995698904 g/mol | RDKit | |
| Boiling Point | 98 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLSMWLJPWFSMCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [(Chloromethyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.9750000000000005 | RDKit |
| Molar Refractivity | 43.01900000000002 | RDKit |
