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1,3-Dibromo-2-Propanone
CAS: 816-39-7 | C3H4Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
816-39-7
Molecular Formula:
C3H4Br2O
Molecular Mass:
215.87 g/mol
Names and Synonyms:
1,3-Dibromo-2-Propanone
2-Propanone, 1,3-dibromo-
1,3-Dibromo-2-propanone
1,3-Dibromoacetone
Bis(bromomethyl) ketone
NSC 249810
Identifiers:
SMILES:
O=C(CBr)CBr
InChI:
InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
Key Properties
Boiling Point
97-98 °C @ Press: 21-22 Torr
CAS Common Chemistry
Melting Point
26 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.87 g/mol | CAS Common Chemistry |
| 215.87199999999999 g/mol | RDKit | |
| 213.862888948 g/mol | RDKit | |
| Boiling Point | 97-98 °C @ Press: 21-22 Torr | CAS Common Chemistry |
| 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 | RDKit |
