Back to Search
1-(2-Chloro-5-Fluorophenyl)Ethanone
CAS: 2965-16-4 | C8H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2965-16-4
Molecular Formula:
C8H6ClFO
Molecular Mass:
172.59 g/mol
Names and Synonyms:
1-(2-Chloro-5-Fluorophenyl)Ethanone
Ethanone, 1-(2-chloro-5-fluorophenyl)-
Acetophenone, 2′-chloro-5′-fluoro-
1-(2-Chloro-5-fluorophenyl)ethanone
2-Chloro-5-fluorophenyl methyl ketone
2′-Chloro-5′-fluoroacetophenone
Identifiers:
SMILES:
CC(=O)c1cc(F)ccc1Cl
InChI:
InChI=1S/C8H6ClFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
Key Properties
Boiling Point
77-78 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.29 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 | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.009120712 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2884 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 77-78 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(F)=CC=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDBNPMAKHFSEBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chloro-5-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 |
