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Molecule
1,1-Difluoro-2-Propanone
CAS: 431-05-0 · C3H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 431-05-0
- Molecular Formula
- C3H4F2O
- Molecular Mass
- 94.06 g/mol
Identifiers
CAS Registry Number
431-05-0
SMILES
CC(=O)C(F)F
InChI Key
XHILZHAQBOLGFD-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3
Names and Synonyms
- 1,1-Difluoro-2-Propanone Synonym
- 2-Propanone, 1,1-difluoro- Synonym
- 1,1-Difluoro-2-propanone Synonym
- 1,1-Difluoroacetone Synonym
- 1,1-Difluoropropan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.06 g/mol | CAS Common Chemistry |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.16 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 46 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHILZHAQBOLGFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Difluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.8405 | RDKit |
| Molar Refractivity | 16.685000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 94.023021188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 94.06 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
