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Molecule
2-Fluoro-4-(Trifluoromethyl)Benzaldehyde
CAS: 89763-93-9 · C8H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89763-93-9
- Molecular Formula
- C8H4F4O
- Molecular Mass
- 192.11 g/mol
Identifiers
CAS Registry Number
89763-93-9
SMILES
O=Cc1ccc(C(F)(F)F)cc1F
InChI Key
KFEHNXLFIGPWNB-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
Names and Synonyms
- 2-Fluoro-4-(Trifluoromethyl)Benzaldehyde Synonym
- Benzaldehyde, 2-fluoro-4-(trifluoromethyl)- Synonym
- 2-Fluoro-4-(trifluoromethyl)benzaldehyde Synonym
- 4-Trifluoromethyl-2-fluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.11 g/mol | CAS Common Chemistry |
| 192.11099999999996 g/mol | RDKit | |
| 192.111 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KFEHNXLFIGPWNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.657000000000001 | RDKit |
| 2.657 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 36.78950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 192.019827628 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 = 192.11 g/mol. Edit any field — others recompute live.
Related
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Benzaldehyde, 5-fluoro-2-(trifluoromethyl)-
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