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Molecule
NSC 277303
CAS: 383-53-9 · C9H6BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 383-53-9
- Molecular Formula
- C9H6BrF3O
- Molecular Mass
- 267.04 g/mol
Identifiers
CAS Registry Number
383-53-9
SMILES
O=C(CBr)c1ccc(C(F)(F)F)cc1
InChI Key
HEMROKPXTCOASZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
Names and Synonyms
- NSC 277303 Synonym
- 2-Bromo-1-[4-(Trifluoromethyl)Phenyl]Ethanone Synonym
- Ethanone, 2-bromo-1-[4-(trifluoromethyl)phenyl]- Synonym
- Acetophenone, 2-bromo-4′-(trifluoromethyl)- Synonym
- 2-Bromo-1-[4-(trifluoromethyl)phenyl]ethanone Synonym
- 2-Bromo-4′-(trifluoromethyl)acetophenone Synonym
- 4-(Trifluoromethyl)phenacyl bromide Synonym
- 1-(2-Bromo-1-oxoethyl)-4-trifluoromethylbenzene Synonym
- 2-Bromo-1-[4-(trifluoromethyl)phenyl]ethan-1-one Synonym
- p-(Trifluoromethyl)phenacyl bromide Synonym
- α-Bromo-p-(trifluoromethyl)acetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.04 g/mol | CAS Common Chemistry |
| 267.044 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(F)(F)F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HEMROKPXTCOASZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-50 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-[4-(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 |
| 3.283 | RDKit | |
| 3.47 | chempirical lib | |
| Molar Refractivity | 49.56850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 265.955411572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 267.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrF3O.
