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1-(2,3,4,5,6-Pentafluorophenyl)Ethanone
CAS: 652-29-9 | C8H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-29-9
Molecular Formula:
C8H3F5O
Molecular Mass:
210.10 g/mol
Names and Synonyms:
1-(2,3,4,5,6-Pentafluorophenyl)Ethanone
Ethanone, 1-(2,3,4,5,6-pentafluorophenyl)-
Acetophenone, 2′,3′,4′,5′,6′-pentafluoro-
Ethanone, 1-(pentafluorophenyl)-
1-(2,3,4,5,6-Pentafluorophenyl)ethanone
2′,3′,4′,5′,6′-Pentafluoroacetophenone
2,3,4,5,6-Pentafluoroacetophenone
Pentafluoroacetophenone
Pentafluorophenyl methyl ketone
Acetylpentafluorobenzene
Methyl pentafluorophenyl ketone
1-Pentafluorophenylethanone
1-(Pentafluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3
Key Properties
Boiling Point
130-131 °C
CAS Common Chemistry
Melting Point
130.5 °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 | 210.10 g/mol | CAS Common Chemistry |
| 210.10099999999997 g/mol | RDKit | |
| 210.010405816 g/mol | RDKit | |
| Boiling Point | 130-131 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(F)=C(F)C(F)=C(F)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBGHCYZBCMDEOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5 °C | CAS Common Chemistry |
| Name | 1-(2,3,4,5,6-Pentafluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.5847000000000007 | RDKit |
| Molar Refractivity | 36.236500000000014 | RDKit |
