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Molecule
4′-Bromo-2,2,2-Trifluoroacetophenone
CAS: 16184-89-7 · C8H4BrF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16184-89-7
- Molecular Formula
- C8H4BrF3O
- Molecular Mass
- 253.02 g/mol
Identifiers
CAS Registry Number
16184-89-7
SMILES
O=C(c1ccc(Br)cc1)C(F)(F)F
InChI Key
IHGSAQHSAGRWNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
Names and Synonyms
- 4′-Bromo-2,2,2-Trifluoroacetophenone Synonym
- Ethanone, 1-(4-bromophenyl)-2,2,2-trifluoro- Synonym
- Acetophenone, 4′-bromo-2,2,2-trifluoro- Synonym
- 1-(4-Bromophenyl)-2,2,2-trifluoroethanone Synonym
- 4′-Bromo-2,2,2-trifluoroacetophenone Synonym
- p-Bromo-α,α,α-trifluoroacetophenone Synonym
- 4′-Bromo-α,α,α-trifluoroacetophenone Synonym
- 4-Bromo-α,α,α-trifluoroacetophenone Synonym
- 4-Bromotrifluoroacetone Synonym
- 4-Bromophenyl trifluoromethyl ketone Synonym
- 2,2,2-Trifluoro-1-(4-bromophenyl)ethanone Synonym
- 1-(4-Bromophenyl)-2,2,2-trifluoroethan-1-one Synonym
- p-Bromophenyl trifluoromethyl ketone Synonym
- p-Bromotrifluoroacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.02 g/mol | CAS Common Chemistry |
| 253.01699999999997 g/mol | RDKit | |
| 253.017 g/mol | RDKit | |
| 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 |
| 3.1941 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 44.5275 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 251.939761508 g/mol | RDKit |
| Boiling Point | 72 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 253.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4BrF3O.
