Back to Search
Molecule
Bromoacetone
CAS: 598-31-2 · C3H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-31-2
- Molecular Formula
- C3H5BrO
- Molecular Mass
- 136.98 g/mol
Identifiers
CAS Registry Number
598-31-2
SMILES
CC(=O)CBr
InChI Key
VQFAIAKCILWQPZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
Names and Synonyms
- Bromoacetone Synonym
- 2-Propanone, 1-bromo- Synonym
- 2-Propanone, bromo- Synonym
- 1-Bromo-2-propanone Synonym
- Bromoacetone Synonym
- Acetonyl bromide Synonym
- Acetylmethyl bromide Synonym
- Monobromoacetone Synonym
- Bromomethyl methyl ketone Synonym
- α-Bromoacetone Synonym
- α-Bromopropanone Synonym
- 1-Bromoacetone Synonym
- 1-Bromopropan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.98 g/mol | CAS Common Chemistry |
| 136.976 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.634 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromoacetone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQFAIAKCILWQPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -36.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-propanone | CAS Common Chemistry |
| Bromoacetone | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | 0.9703 | RDKit |
| Molar Refractivity | 24.47499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 135.95237688 g/mol | RDKit |
| Boiling Point | 63.5-64 °C @ 50 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 136.98 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO.
