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Molecule
2-Chloroethyl Phenyl Sulfide
CAS: 5535-49-9 · C8H9ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5535-49-9
- Molecular Formula
- C8H9ClS
- Molecular Mass
- 172.68 g/mol
Identifiers
CAS Registry Number
5535-49-9
SMILES
ClCCSc1ccccc1
InChI Key
QDXIHHOPZFCEAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- 2-Chloroethyl Phenyl Sulfide Systematic Name
- Benzene, [(2-chloroethyl)thio]- Synonym
- Sulfide, 2-chloroethyl phenyl Synonym
- [(2-Chloroethyl)thio]benzene Synonym
- 2-Chloroethyl phenyl sulfide Synonym
- 2-(Phenylthio)ethyl chloride Synonym
- 1-Chloro-2-(phenylthio)ethane Synonym
- Phenyl half-mustard Synonym
- NSC 45458 Synonym
- [(2-Chloroethyl)sulfanyl]benzene Synonym
- 2-Chloroethylsulfanylbenzene Synonym
- 2-Chloroethyl-phenylsulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.68 g/mol | CAS Common Chemistry |
| 174.563 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.182 g/cm3 @ 23.5 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QDXIHHOPZFCEAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloroethyl phenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.017500000000001 | RDKit |
| 3.0175 | RDKit | |
| Molar Refractivity | 47.886000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 172.011348968 g/mol | RDKit |
| Boiling Point | 144.5 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
External Resources
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MW = 172.68 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClS.
