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Molecule
(4-Chlorophenyl)Acetone
CAS: 5586-88-9 · C9H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5586-88-9
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
5586-88-9
SMILES
CC(=O)Cc1ccc(Cl)cc1
InChI Key
WEJRYKSUUFKMBC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
Names and Synonyms
- (4-Chlorophenyl)Acetone Synonym
- 2-Propanone, 1-(4-chlorophenyl)- Synonym
- 2-Propanone, 1-(p-chlorophenyl)- Synonym
- 2-Propanone, (p-chlorophenyl)- Synonym
- 1-(4-Chlorophenyl)-2-propanone Synonym
- (p-Chlorophenyl)acetone Synonym
- Methyl p-chlorobenzyl ketone Synonym
- 1-(p-Chlorophenyl)-2-propanone Synonym
- (4-Chlorophenyl)acetone Synonym
- p-Chlorophenyl-2-propanone Synonym
- p-Chlorobenzyl methyl ketone Synonym
- 4-Chlorobenzyl methyl ketone Synonym
- NSC 22985 Synonym
- 1-(4-Chlorophenyl)propan-2-one Synonym
- 1-(4-Chlorophenyl)acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1397 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEJRYKSUUFKMBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6-8 °C | CAS Common Chemistry |
| Name | (4-Chlorophenyl)acetone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4715000000000007 | RDKit |
| 2.4715 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 45.837000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 168.62 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
