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Molecule
1-Chloro-3-(Methylthio)Benzene
CAS: 4867-37-2 · C7H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4867-37-2
- Molecular Formula
- C7H7ClS
- Molecular Mass
- 158.65 g/mol
Identifiers
CAS Registry Number
4867-37-2
SMILES
CSc1cccc(Cl)c1
InChI Key
PTGSDZVASWKUHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 1-Chloro-3-(Methylthio)Benzene Synonym
- Benzene, 1-chloro-3-(methylthio)- Synonym
- Sulfide, m-chlorophenyl methyl Synonym
- 1-Chloro-3-(methylthio)benzene Synonym
- m-Chlorophenyl methyl sulfide Synonym
- m-Chlorothioanisole Synonym
- Methyl m-chlorophenyl sulfide Synonym
- 3-Chlorophenyl methyl sulfide Synonym
- Methyl 3-chlorophenyl sulfide Synonym
- NSC 133796 Synonym
- 3-(Methylthio)-1-chlorobenzene Synonym
- 3-Chlorothioanisole Synonym
- 1-Chloro-3-methylthiobenzene Synonym
- 3-Methylthiophenyl chloride Synonym
- 1-Chloro-3-(methylsulfanyl)benzene Synonym
- 1-Chloro-3-methylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.65 g/mol | CAS Common Chemistry |
| 158.65299999999996 g/mol | RDKit | |
| 158.653 g/mol | RDKit | |
| 160.536 g/mol | chempirical lib | |
| 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 |
| 3.0619 | RDKit | |
| Molar Refractivity | 43.23300000000002 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 | 112 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 158.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClS.
