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Molecule
1,3-Dibromo-2-Propanone
CAS: 816-39-7 · C3H4Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 816-39-7
- Molecular Formula
- C3H4Br2O
- Molecular Mass
- 215.87 g/mol
Identifiers
CAS Registry Number
816-39-7
SMILES
O=C(CBr)CBr
InChI Key
LQQKDSXCDXHLLF-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
Names and Synonyms
- 1,3-Dibromo-2-Propanone Synonym
- 2-Propanone, 1,3-dibromo- Synonym
- 1,3-Dibromo-2-propanone Synonym
- 1,3-Dibromoacetone Synonym
- Bis(bromomethyl) ketone Synonym
- NSC 249810 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.87 g/mol | CAS Common Chemistry |
| 215.87199999999999 g/mol | RDKit | |
| 215.872 g/mol | RDKit | |
| Canonical SMILES | O=C(CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQQKDSXCDXHLLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3453 | RDKit |
| Molar Refractivity | 32.59499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 213.862888948 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 21-22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 215.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Br2O.
