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1-(4-Chlorophenyl)-1-Propanone
CAS: 6285-05-8 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6285-05-8
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-1-Propanone
1-Propanone, 1-(4-chlorophenyl)-
Propiophenone, 4′-chloro-
1-(4-Chlorophenyl)-1-propanone
Ethyl p-chlorophenyl ketone
p-Chloropropiophenone
4′-Chloropropiophenone
4-Chloropropiophenone
NSC 5600
Identifiers:
SMILES:
CCC(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
134-137 °C
CAS Common Chemistry
Melting Point
37.3 °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 | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Boiling Point | 134-137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ADCYRBXQAJXJTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.3 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-1-propanone | 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 | 2.9327000000000014 | RDKit |
| Molar Refractivity | 46.073500000000024 | RDKit |
