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2′,4′-Dichloro-5′-Fluoroacetophenone
CAS: 704-10-9 | C8H5Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
704-10-9
Molecular Formula:
C8H5Cl2FO
Molecular Mass:
207.03 g/mol
Names and Synonyms:
2′,4′-Dichloro-5′-Fluoroacetophenone
Ethanone, 1-(2,4-dichloro-5-fluorophenyl)-
Acetophenone, 2′,4′-dichloro-5′-fluoro-
1-(2,4-Dichloro-5-fluorophenyl)ethanone
2′,4′-Dichloro-5′-fluoroacetophenone
1-(2,4-Dichloro-5-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(F)c(Cl)cc1Cl
InChI:
InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3
Key Properties
Boiling Point
112-115 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
35-36 °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 | 207.03 g/mol | CAS Common Chemistry |
| 207.031 g/mol | RDKit | |
| 205.97014836 g/mol | RDKit | |
| Boiling Point | 112-115 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(F)=C(Cl)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAKJFAMIABOKBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 2′,4′-Dichloro-5′-fluoroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.3351000000000006 | RDKit |
| Molar Refractivity | 46.424500000000016 | RDKit |
