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Molecule
Fluoroacetone
CAS: 430-51-3 · C3H5FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 430-51-3
- Molecular Formula
- C3H5FO
- Molecular Mass
- 76.07 g/mol
Identifiers
CAS Registry Number
430-51-3
SMILES
CC(=O)CF
InChI Key
MSWVMWGCNZQPIA-UHFFFAOYSA-N
InChI
InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3
Names and Synonyms
- Fluoroacetone Synonym
- 2-Propanone, 1-fluoro- Synonym
- 2-Propanone, fluoro- Synonym
- Fluoroacetone Synonym
- Monofluoroacetone Synonym
- 1-Fluoro-2-propanone Synonym
- Fluoromethyl methyl ketone Synonym
- α-Fluoroacetone Synonym
- NSC 21302 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.07 g/mol | CAS Common Chemistry |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0288 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluoroacetone | CAS Common Chemistry |
| Boiling Point | 77 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CF | CAS Common Chemistry |
| InChI | InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSWVMWGCNZQPIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluoroacetone | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.5449 | RDKit |
| Molar Refractivity | 16.656000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 76.032443 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 76.07 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
