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Molecule
3,4-Dibromo-2-Butanone
CAS: 25109-57-3 · C4H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25109-57-3
- Molecular Formula
- C4H6Br2O
- Molecular Mass
- 229.90 g/mol
Identifiers
CAS Registry Number
25109-57-3
SMILES
CC(=O)C(Br)CBr
InChI Key
DRSZTATWOSZRAK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O/c1-3(7)4(6)2-5/h4H,2H2,1H3
Names and Synonyms
- 3,4-Dibromo-2-Butanone Systematic Name
- 2-Butanone, 3,4-dibromo- Synonym
- 3,4-Dibromo-2-butanone Synonym
- 1,2-Dibromoethyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.90 g/mol | CAS Common Chemistry |
| 229.89899999999997 g/mol | RDKit | |
| 229.899 g/mol | RDKit | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.9594 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O/c1-3(7)4(6)2-5/h4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRSZTATWOSZRAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dibromo-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7338 | RDKit |
| Molar Refractivity | 37.190000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 227.878539012 g/mol | RDKit |
| Boiling Point | 97 °C @ 15 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
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 = 229.90 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O.
