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1-(2,4-Difluorophenyl)-1-Propanone
CAS: 85068-30-0 | C9H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85068-30-0
Molecular Formula:
C9H8F2O
Molecular Mass:
170.16 g/mol
Names and Synonyms:
1-(2,4-Difluorophenyl)-1-Propanone
1-Propanone, 1-(2,4-difluorophenyl)-
1-(2,4-Difluorophenyl)-1-propanone
2,4-Difluoropropiophenone
2′,4′-Difluoropropiophenone
Identifiers:
SMILES:
CCC(=O)c1ccc(F)cc1F
InChI:
InChI=1S/C9H8F2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
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 | 170.16 g/mol | CAS Common Chemistry |
| 170.158 g/mol | RDKit | |
| 170.054321316 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1F)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UZWOADNMVRRYDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,4-Difluorophenyl)-1-propanone | 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 | 2.557500000000001 | RDKit |
| Molar Refractivity | 40.97950000000002 | RDKit |
