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Molecule
1-Chloro-4-(Methylthio)Benzene
CAS: 123-09-1 · C7H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-09-1
- Molecular Formula
- C7H7ClS
- Molecular Mass
- 158.65 g/mol
Identifiers
CAS Registry Number
123-09-1
SMILES
CSc1ccc(Cl)cc1
InChI Key
KIQQUVJOLVCZKG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 1-Chloro-4-(Methylthio)Benzene Synonym
- Benzene, 1-chloro-4-(methylthio)- Synonym
- Sulfide, p-chlorophenyl methyl Synonym
- 1-Chloro-4-(methylthio)benzene Synonym
- p-Chlorothioanisole Synonym
- Methyl 4-chlorophenyl sulfide Synonym
- 4-Chlorothioanisole Synonym
- Methyl p-chlorophenyl sulfide Synonym
- p-Chlorophenyl methyl sulfide Synonym
- 4-Chlorophenyl methyl sulfide Synonym
- p-(Methylthio)chlorobenzene Synonym
- NSC 72090 Synonym
- 1-Chloro-4-(methylsulfanyl)benzene Synonym
- 1-Chloro-4-methylsulfanylbenzene Synonym
- (4-Chlorophenyl)(methyl)sulfane 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 | |
| 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
