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1-(3-Chloro-4-Fluorophenyl)Ethanone
CAS: 2923-66-2 | C8H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2923-66-2
Molecular Formula:
C8H6ClFO
Molecular Mass:
172.59 g/mol
Names and Synonyms:
1-(3-Chloro-4-Fluorophenyl)Ethanone
Ethanone, 1-(3-chloro-4-fluorophenyl)-
Acetophenone, 3′-chloro-4′-fluoro-
1-(3-Chloro-4-fluorophenyl)ethanone
3-Chloro-4-fluoroacetophenone
3′-Chloro-4′-fluoroacetophenone
3-Chloro-4-fluorophenyl methyl ketone
1-(3-Chloro-4-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(F)c(Cl)c1
InChI:
InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
Key Properties
Melting Point
41-42 °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 | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.009120712 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCJPESKRPOTNGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 1-(3-Chloro-4-fluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.681700000000001 | RDKit |
| Molar Refractivity | 41.41450000000002 | RDKit |
