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2-Chloro-1-(2,4-Difluorophenyl)Ethanone
CAS: 51336-94-8 | C8H5ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51336-94-8
Molecular Formula:
C8H5ClF2O
Molecular Mass:
190.58 g/mol
Names and Synonyms:
2-Chloro-1-(2,4-Difluorophenyl)Ethanone
Ethanone, 2-chloro-1-(2,4-difluorophenyl)-
2-Chloro-1-(2,4-difluorophenyl)ethanone
2-Chloro-2′,4′-difluoroacetophenone
Chloromethyl 2,4-difluorophenyl ketone
α-Chloro-2,4-difluoroacetophenone
2-Chloro-1-(2,4-difluorophenyl)ethan-1-one
1-(2,4-Difluorophenyl)-2-chloroethan-1-one
Identifiers:
SMILES:
O=C(CCl)c1ccc(F)cc1F
InChI:
InChI=1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
Key Properties
Melting Point
46-47 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 190.58 g/mol | CAS Common Chemistry |
| 190.57599999999996 g/mol | RDKit | |
| 189.9996989 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UENGBOCGGKLVJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-(2,4-difluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3863000000000003 | RDKit |
| Molar Refractivity | 41.40850000000001 | RDKit |
