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Molecule
1-[(4-Chlorophenyl)Thio]-2-Propanone
CAS: 25784-83-2 · C9H9ClOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25784-83-2
- Molecular Formula
- C9H9ClOS
- Molecular Mass
- 200.69 g/mol
Identifiers
CAS Registry Number
25784-83-2
SMILES
CC(=O)CSc1ccc(Cl)cc1
InChI Key
VIUDWXCHYJJHLD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
Names and Synonyms
- 1-[(4-Chlorophenyl)Thio]-2-Propanone Systematic Name
- 2-Propanone, 1-[(4-chlorophenyl)thio]- Synonym
- 2-Propanone, 1-[(p-chlorophenyl)thio]- Synonym
- 2-Propanone, (p-chlorophenylthio)- Synonym
- 1-[(4-Chlorophenyl)thio]-2-propanone Synonym
- p-Chlorophenylthioacetone Synonym
- 1-(4-Chlorophenylthio)-2-propanone Synonym
- (4-Chlorophenylthio)acetone Synonym
- NSC 274960 Synonym
- 1-[(4-Chlorophenyl)thio]acetone Synonym
- 1-(4-Chlorophenyl)sulfanylpropan-2-one Synonym
- 1-[(4-Chlorophenyl)sulfanyl]propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.69 g/mol | CAS Common Chemistry |
| 202.573 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CSC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIUDWXCHYJJHLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 1-[(4-Chlorophenyl)thio]-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0211000000000015 | RDKit |
| 3.0211 | RDKit | |
| Molar Refractivity | 52.85700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 200.006263588 g/mol | RDKit |
| Boiling Point | 170-173 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 200.69 g/mol. Edit any field — others recompute live.
