Back to Search
2-Chloro-4′-Fluoroacetophenone
CAS: 456-04-2 | C8H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-04-2
Molecular Formula:
C8H6ClFO
Molecular Mass:
172.59 g/mol
Names and Synonyms:
2-Chloro-4′-Fluoroacetophenone
Ethanone, 2-chloro-1-(4-fluorophenyl)-
Acetophenone, 2-chloro-4′-fluoro-
2-Chloro-1-(4-fluorophenyl)ethanone
p-Fluorophenacyl chloride
2-Chloro-1-(4-fluorophenyl)-1-ethanone
4-Fluorophenacyl chloride
α-Chloro-p-fluoroacetophenone
2-Chloro-4′-fluoroacetophenone
4′-Fluoro-2-chloroacetophenone
2-Chloro-1-(4′-fluorophenyl)ethanone
2′-Chloro-4-fluoroacetophenone
Chloromethyl 4-fluorophenyl ketone
Identifiers:
SMILES:
O=C(CCl)c1ccc(F)cc1
InChI:
InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
137 °C
CAS Common Chemistry
Melting Point
48 °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 | |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJZWJOQRSMOFMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 2-Chloro-4′-fluoroacetophenone | 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 | 2.2472000000000003 | RDKit |
| Molar Refractivity | 41.45050000000002 | RDKit |
