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2-Bromo-1-[3-(Trifluoromethyl)Phenyl]Ethanone
CAS: 2003-10-3 | C9H6BrF3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2003-10-3
Molecular Formula:
C9H6BrF3O
Molecular Mass:
267.04 g/mol
Names and Synonyms:
2-Bromo-1-[3-(Trifluoromethyl)Phenyl]Ethanone
Ethanone, 2-bromo-1-[3-(trifluoromethyl)phenyl]-
Acetophenone, 2-bromo-3′-(trifluoromethyl)-
2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone
α-Bromo-3′-(trifluoromethyl)acetophenone
2-Bromo-3′-(trifluoromethyl)acetophenone
m-(Trifluoromethyl)phenacyl bromide
3-(Trifluoromethyl)phenacyl bromide
α-Bromo-m-(trifluoromethyl)acetophenone
α-Bromo-3-(trifluoromethyl)acetophenone
2-Bromo-1-(3-trifluoromethylphenyl)ethanone
2-Bromo-1-(3-trifluoromethylphenyl)-1-ethanone
Identifiers:
SMILES:
O=C(CBr)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
Key Properties
Boiling Point
85-90 °C @ Press: 1.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.04 g/mol | CAS Common Chemistry |
| 267.044 g/mol | RDKit | |
| 265.955411572 g/mol | RDKit | |
| Boiling Point | 85-90 °C @ Press: 1.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C(F)(F)F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TZIYNLSEBAYCBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2830000000000013 | RDKit |
| Molar Refractivity | 49.56850000000001 | RDKit |
