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Molecule
3-Bromo-1,1,1-Trifluoro-2-Propanone
CAS: 431-35-6 · C3H2BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 431-35-6
- Molecular Formula
- C3H2BrF3O
- Molecular Mass
- 190.95 g/mol
Identifiers
CAS Registry Number
431-35-6
SMILES
O=C(CBr)C(F)(F)F
InChI Key
ONZQYZKCUHFORE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
Names and Synonyms
- 3-Bromo-1,1,1-Trifluoro-2-Propanone Synonym
- 2-Propanone, 3-bromo-1,1,1-trifluoro- Synonym
- 3-Bromo-1,1,1-trifluoro-2-propanone Synonym
- Bromotrifluoro-2-propanone Synonym
- 1,1,1-Trifluoro-3-bromoacetone Synonym
- 3-Bromo-1,1,1-trifluoropropanone Synonym
- 3,3,3-Trifluorobromoacetone Synonym
- 3-Bromo-1,1,1-trifluoroacetone Synonym
- 1,1,1-Trifluoro-3-bromopropanone Synonym
- 1-Bromo-3,3,3-trifluoro-2-propanone Synonym
- Bromotrifluoroacetone Synonym
- Bromomethyl trifluoromethyl ketone Synonym
- 1,1,1-Trifluoro-3-bromo-2-propanone Synonym
- 1-Bromo-3,3,3-trifluoroacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.95 g/mol | CAS Common Chemistry |
| 190.94599999999997 g/mol | RDKit | |
| 190.946 g/mol | RDKit | |
| Canonical SMILES | O=C(CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ONZQYZKCUHFORE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-1,1,1-trifluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5127000000000002 | RDKit |
| 1.5127 | RDKit | |
| Molar Refractivity | 24.855999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 189.924111444 g/mol | RDKit |
| Boiling Point | 84.7 °C @ 743.8 Torr | CAS Common Chemistry |
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 = 190.95 g/mol. Edit any field — others recompute live.
