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Molecule
2,5-Bis(Trifluoromethyl)Benzaldehyde
CAS: 395-64-2 · C9H4F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 395-64-2
- Molecular Formula
- C9H4F6O
- Molecular Mass
- 242.12 g/mol
Identifiers
CAS Registry Number
395-64-2
SMILES
O=Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChI Key
PICGJIQKPLBIES-UHFFFAOYSA-N
InChI
InChI=1S/C9H4F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-4H
Names and Synonyms
- 2,5-Bis(Trifluoromethyl)Benzaldehyde Synonym
- Benzaldehyde, 2,5-bis(trifluoromethyl)- Synonym
- 2,5-Bis(trifluoromethyl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.12 g/mol | CAS Common Chemistry |
| 242.11799999999997 g/mol | RDKit | |
| 242.118 g/mol | RDKit | |
| Boiling Point | 170-172 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC(=CC=C1C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H4F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PICGJIQKPLBIES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Bis(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.5367000000000006 | RDKit |
| 3.5367 | RDKit | |
| 3.58 | chempirical lib | |
| Molar Refractivity | 41.8335 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 242.016634068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 242.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H4F6O.
