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Molecule
[(Chloromethyl)Thio]Benzene
CAS: 7205-91-6 · C7H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7205-91-6
- Molecular Formula
- C7H7ClS
- Molecular Mass
- 158.65 g/mol
Identifiers
CAS Registry Number
7205-91-6
SMILES
ClCSc1ccccc1
InChI Key
LLSMWLJPWFSMCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- [(Chloromethyl)Thio]Benzene Synonym
- Benzene, [(chloromethyl)thio]- Synonym
- Sulfide, chloromethyl phenyl Synonym
- [(Chloromethyl)thio]benzene Synonym
- Chloromethyl phenyl sulfide Synonym
- (Chloromethylthio)benzene Synonym
- (Phenylthio)methyl chloride Synonym
- Phenyl chloromethyl sulfide Synonym
- Chloromethyl phenyl thioether Synonym
- Chloro(phenylthio)methane Synonym
- α-Chlorothioanisole Synonym
- NSC 203003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.65 g/mol | CAS Common Chemistry |
| 158.653 g/mol | RDKit | |
| 160.536 g/mol | chempirical lib | |
| 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 |
| 2.975 | RDKit | |
| Molar Refractivity | 43.01900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 157.995698904 g/mol | RDKit |
| Boiling Point | 98 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 158.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClS.
