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4-Bromo-2-(Trifluoromethyl)Benzaldehyde
CAS: 861928-27-0 | C8H4BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
861928-27-0
Molecular Formula:
C8H4BrF3O
Molecular Mass:
253.02 g/mol
Names and Synonyms:
4-Bromo-2-(Trifluoromethyl)Benzaldehyde
Benzaldehyde, 4-bromo-2-(trifluoromethyl)-
4-Bromo-2-(trifluoromethyl)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Br)cc1C(F)(F)F
InChI:
InChI=1S/C8H4BrF3O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
Key Properties
Melting Point
48-50 °C @ Solvent: Hexane
CAS Common Chemistry
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 | 253.02 g/mol | CAS Common Chemistry |
| 253.01699999999994 g/mol | RDKit | |
| 251.939761508 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Br)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrF3O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PROPHDFGNNBHJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-Bromo-2-(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 | 3.2804 | RDKit |
| Molar Refractivity | 44.5315 | RDKit |
