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Molecule
3,3,3-Trifluoropropanal
CAS: 460-40-2 · C3H3F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 460-40-2
- Molecular Formula
- C3H3F3O
- Molecular Mass
- 112.05 g/mol
Identifiers
CAS Registry Number
460-40-2
SMILES
O=CCC(F)(F)F
InChI Key
UTMIEQASUFFADK-UHFFFAOYSA-N
InChI
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
Names and Synonyms
- 3,3,3-Trifluoropropanal Systematic Name
- Propanal, 3,3,3-trifluoro- Synonym
- Propionaldehyde, 3,3,3-trifluoro- Synonym
- 3,3,3-Trifluoropropanal Synonym
- 3,3,3-Trifluoropropionaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.05 g/mol | CAS Common Chemistry |
| 112.05000000000001 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.365 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTMIEQASUFFADK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,3-Trifluoropropanal | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.1377 | RDKit |
| Molar Refractivity | 16.736 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 112.013599376 g/mol | RDKit |
| Boiling Point | 56-56.5 °C @ 745 Torr | CAS Common Chemistry |
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 = 112.05 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3F3O.
