Back to Search
Molecule
2-(Trifluoromethyl)Benzaldehyde
CAS: 447-61-0 · C8H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 447-61-0
- Molecular Formula
- C8H5F3O
- Molecular Mass
- 174.12 g/mol
Identifiers
CAS Registry Number
447-61-0
SMILES
O=Cc1ccccc1C(F)(F)F
InChI Key
ZDVRPKUWYQVVDX-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H
Names and Synonyms
- 2-(Trifluoromethyl)Benzaldehyde Systematic Name
- Benzaldehyde, 2-(trifluoromethyl)- Synonym
- o-Tolualdehyde, α,α,α-trifluoro- Synonym
- 2-(Trifluoromethyl)benzaldehyde Synonym
- o-(Trifluoromethyl)benzaldehyde Synonym
- α,α,α-Trifluoro-o-tolualdehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.12 g/mol | CAS Common Chemistry |
| 174.12099999999995 g/mol | RDKit | |
| 174.121 g/mol | RDKit | |
| Boiling Point | 70 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDVRPKUWYQVVDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.517900000000001 | RDKit |
| 2.5179 | RDKit | |
| 2.33 | chempirical lib | |
| Molar Refractivity | 36.83150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 174.02924944 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
Convert
Quick conversion
MW = 174.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O.
