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Molecule
3-Bromo-1,1,1-Trifluoro-2-Butanone
CAS: 382-01-4 · C4H4BrF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 382-01-4
- Molecular Formula
- C4H4BrF3O
- Molecular Mass
- 204.97 g/mol
Identifiers
CAS Registry Number
382-01-4
SMILES
CC(Br)C(=O)C(F)(F)F
InChI Key
MHSGADWWPRDQNH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3
Names and Synonyms
- 3-Bromo-1,1,1-Trifluoro-2-Butanone Synonym
- 2-Butanone, 3-bromo-1,1,1-trifluoro- Synonym
- 3-Bromo-1,1,1-trifluoro-2-butanone Synonym
- 1,1,1-Trifluoro-3-bromobutan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.97 g/mol | CAS Common Chemistry |
| 204.97299999999996 g/mol | RDKit | |
| 204.973 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6303 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 93.0 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(Br)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MHSGADWWPRDQNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-1,1,1-trifluoro-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9012 | RDKit |
| Molar Refractivity | 29.450999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 203.939761508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.97 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
