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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
Names and Synonyms:
Bromoacetone
2-Propanone, 1-bromo-
2-Propanone, bromo-
1-Bromo-2-propanone
Bromoacetone
Acetonyl bromide
Acetylmethyl bromide
Monobromoacetone
Bromomethyl methyl ketone
α-Bromoacetone
α-Bromopropanone
1-Bromoacetone
1-Bromopropan-2-one
Identifiers:
SMILES:
CC(=O)CBr
InChI:
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
Key Properties
Boiling Point
63.5-64 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
-36.5 °C
CAS Common Chemistry
Density
1.63 g/cm³
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 | 136.98 g/mol | CAS Common Chemistry |
| 136.976 g/mol | RDKit | |
| 135.95237688 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.634 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromoacetone | CAS Common Chemistry |
| Boiling Point | 63.5-64 °C @ Press: 50 Torr | 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 | RDKit |
