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1-(2,6-Difluorophenyl)Ethanone
CAS: 13670-99-0 | C8H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13670-99-0
Molecular Formula:
C8H6F2O
Molecular Mass:
156.13 g/mol
Names and Synonyms:
1-(2,6-Difluorophenyl)Ethanone
Ethanone, 1-(2,6-difluorophenyl)-
Acetophenone, 2′,6′-difluoro-
1-(2,6-Difluorophenyl)ethanone
2′,6′-Difluoroacetophenone
2,6-Difluoroacetophenone
1-(2,6-Difluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(F)cccc1F
InChI:
InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
Key Properties
Boiling Point
76-79 °C @ Press: 15 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 156.13 g/mol | CAS Common Chemistry |
| 156.13099999999997 g/mol | RDKit | |
| 156.038671252 g/mol | RDKit | |
| Boiling Point | 76-79 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(F)=CC=CC1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGIIILXIQLXVLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,6-Difluorophenyl)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 | 2.1674000000000007 | RDKit |
| Molar Refractivity | 36.36250000000001 | RDKit |
