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1-[(4-Chlorophenyl)Thio]-2-Propanone
CAS: 25784-83-2 | C9H9ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25784-83-2
Molecular Formula:
C9H9ClOS
Molecular Mass:
200.69 g/mol
Names and Synonyms:
1-[(4-Chlorophenyl)Thio]-2-Propanone
2-Propanone, 1-[(4-chlorophenyl)thio]-
2-Propanone, 1-[(p-chlorophenyl)thio]-
2-Propanone, (p-chlorophenylthio)-
1-[(4-Chlorophenyl)thio]-2-propanone
p-Chlorophenylthioacetone
1-(4-Chlorophenylthio)-2-propanone
(4-Chlorophenylthio)acetone
NSC 274960
1-[(4-Chlorophenyl)thio]acetone
1-(4-Chlorophenyl)sulfanylpropan-2-one
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
Identifiers:
SMILES:
CC(=O)CSc1ccc(Cl)cc1
InChI:
InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
170-173 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.69 g/mol | CAS Common Chemistry |
| 200.006263588 g/mol | RDKit | |
| 202.573 g/mol | chempirical lib | |
| Boiling Point | 170-173 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| 11 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0211000000000015 | RDKit |
| 3.0211 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 52.85700000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.38 | chempirical lib |
