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Molecule
2,4,5-Trifluorobenzaldehyde
CAS: 165047-24-5 · C7H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 165047-24-5
- Molecular Formula
- C7H3F3O
- Molecular Mass
- 160.09 g/mol
Identifiers
CAS Registry Number
165047-24-5
SMILES
O=Cc1cc(F)c(F)cc1F
InChI Key
CYIFJRXFYSUBFW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-3H
Names and Synonyms
- 2,4,5-Trifluorobenzaldehyde Synonym
- Benzaldehyde, 2,4,5-trifluoro- Synonym
- 2,4,5-Trifluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.09 g/mol | CAS Common Chemistry |
| 160.094 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(F)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CYIFJRXFYSUBFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trifluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.9164 | RDKit |
| 1.94 | chempirical lib | |
| Molar Refractivity | 31.7035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.013599376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 160.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F3O.
