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Molecule
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
Identifiers
CAS Registry Number
652-29-9
SMILES
CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChI Key
FBGHCYZBCMDEOX-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3
Names and Synonyms
- 1-(2,3,4,5,6-Pentafluorophenyl)Ethanone Synonym
- Ethanone, 1-(2,3,4,5,6-pentafluorophenyl)- Synonym
- Acetophenone, 2′,3′,4′,5′,6′-pentafluoro- Synonym
- Ethanone, 1-(pentafluorophenyl)- Synonym
- 1-(2,3,4,5,6-Pentafluorophenyl)ethanone Synonym
- 2′,3′,4′,5′,6′-Pentafluoroacetophenone Synonym
- 2,3,4,5,6-Pentafluoroacetophenone Synonym
- Pentafluoroacetophenone Synonym
- Pentafluorophenyl methyl ketone Synonym
- Acetylpentafluorobenzene Synonym
- Methyl pentafluorophenyl ketone Synonym
- 1-Pentafluorophenylethanone Synonym
- 1-(Pentafluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.10 g/mol | CAS Common Chemistry |
| 210.10099999999997 g/mol | RDKit | |
| 210.101 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 |
| 2.5847 | RDKit | |
| Molar Refractivity | 36.236500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 210.010405816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 210.10 g/mol. Edit any field — others recompute live.
