Back to Search
(4-Chlorophenyl)Acetone
CAS: 5586-88-9 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5586-88-9
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
(4-Chlorophenyl)Acetone
2-Propanone, 1-(4-chlorophenyl)-
2-Propanone, 1-(p-chlorophenyl)-
2-Propanone, (p-chlorophenyl)-
1-(4-Chlorophenyl)-2-propanone
(p-Chlorophenyl)acetone
Methyl p-chlorobenzyl ketone
1-(p-Chlorophenyl)-2-propanone
(4-Chlorophenyl)acetone
p-Chlorophenyl-2-propanone
p-Chlorobenzyl methyl ketone
4-Chlorobenzyl methyl ketone
NSC 22985
1-(4-Chlorophenyl)propan-2-one
1-(4-Chlorophenyl)acetone
Identifiers:
SMILES:
CC(=O)Cc1ccc(Cl)cc1
InChI:
InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
Key Properties
Boiling Point
85-86 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
6-8 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1397 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 85-86 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 45.837000000000025 | RDKit |
