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4′-Bromo-2,2,2-Trifluoroacetophenone
CAS: 16184-89-7 | C8H4BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16184-89-7
Molecular Formula:
C8H4BrF3O
Molecular Mass:
253.02 g/mol
Names and Synonyms:
4′-Bromo-2,2,2-Trifluoroacetophenone
Ethanone, 1-(4-bromophenyl)-2,2,2-trifluoro-
Acetophenone, 4′-bromo-2,2,2-trifluoro-
1-(4-Bromophenyl)-2,2,2-trifluoroethanone
4′-Bromo-2,2,2-trifluoroacetophenone
p-Bromo-α,α,α-trifluoroacetophenone
4′-Bromo-α,α,α-trifluoroacetophenone
4-Bromo-α,α,α-trifluoroacetophenone
4-Bromotrifluoroacetone
4-Bromophenyl trifluoromethyl ketone
2,2,2-Trifluoro-1-(4-bromophenyl)ethanone
1-(4-Bromophenyl)-2,2,2-trifluoroethan-1-one
p-Bromophenyl trifluoromethyl ketone
p-Bromotrifluoroacetophenone
Identifiers:
SMILES:
O=C(c1ccc(Br)cc1)C(F)(F)F
InChI:
InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
Key Properties
Boiling Point
72 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
29-29.5 °C
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 |
| 253.01699999999997 g/mol | RDKit | |
| 251.939761508 g/mol | RDKit | |
| Boiling Point | 72 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IHGSAQHSAGRWNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-29.5 °C | CAS Common Chemistry |
| Name | 4′-Bromo-2,2,2-trifluoroacetophenone | 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 | 3.1941000000000006 | RDKit |
| Molar Refractivity | 44.5275 | RDKit |
