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Molecule
1-(2,5-Difluorophenyl)-1-Propanone
CAS: 29112-90-1 · C9H8F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29112-90-1
- Molecular Formula
- C9H8F2O
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
29112-90-1
SMILES
CCC(=O)c1cc(F)ccc1F
InChI Key
BXLHXHGCQFJTLA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
Names and Synonyms
- 1-(2,5-Difluorophenyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(2,5-difluorophenyl)- Synonym
- Propiophenone, 2′,5′-difluoro- Synonym
- 1-(2,5-Difluorophenyl)-1-propanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.158 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(F)=CC=C1F)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXLHXHGCQFJTLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,5-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 |
| 2.5575 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 40.97950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 170.054321316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F2O.
