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3,5-Bis(Trifluoromethyl)Benzaldehyde
CAS: 401-95-6 | C9H4F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-95-6
Molecular Formula:
C9H4F6O
Molecular Mass:
242.12 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzaldehyde
Benzaldehyde, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzaldehyde
3,5-Ditrifluoromethylbenzaldehyde
3,5-(Trifluoromethyl)benzaldehyde
Identifiers:
SMILES:
O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/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 | 242.12 g/mol | CAS Common Chemistry |
| 242.11799999999997 g/mol | RDKit | |
| 242.016634068 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LDWLIXZSDPXYDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-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 |
| Molar Refractivity | 41.83350000000001 | RDKit |
