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3,3,3-Trifluoropropanal
CAS: 460-40-2 | C3H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
460-40-2
Molecular Formula:
C3H3F3O
Molecular Mass:
112.05 g/mol
Names and Synonyms:
3,3,3-Trifluoropropanal
Propanal, 3,3,3-trifluoro-
Propionaldehyde, 3,3,3-trifluoro-
3,3,3-Trifluoropropanal
3,3,3-Trifluoropropionaldehyde
Identifiers:
SMILES:
O=CCC(F)(F)F
InChI:
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
Key Properties
Boiling Point
56-56.5 °C @ Press: 745 Torr
CAS Common Chemistry
Density
1.37 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.05 g/mol | CAS Common Chemistry |
| 112.05000000000001 g/mol | RDKit | |
| 112.013599376 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.365 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 56-56.5 °C @ Press: 745 Torr | 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 | RDKit |
