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3-(Trifluoromethyl)Pyridine-2-Carboxaldehyde
CAS: 131747-62-1 | C7H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131747-62-1
Molecular Formula:
C7H4F3NO
Molecular Mass:
175.11 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Pyridine-2-Carboxaldehyde
2-Pyridinecarboxaldehyde, 3-(trifluoromethyl)-
3-(Trifluoromethyl)-2-pyridinecarboxaldehyde
3-(Trifluoromethyl)pyridine-2-carboxaldehyde
2-Formyl-3-trifluoromethylpyridine
3-(Trifluoromethyl)picolinaldehyde
3-Trifluoromethyl-2-formylpyridine
Identifiers:
SMILES:
O=Cc1ncccc1C(F)(F)F
InChI:
InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H
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 | 175.11 g/mol | CAS Common Chemistry |
| 175.10899999999995 g/mol | RDKit | |
| 175.024498408 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FIIIEUQXYKDPRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)pyridine-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 1.9129 | RDKit |
| Molar Refractivity | 34.62650000000001 | RDKit |
