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2-Bromopropanedial
CAS: 2065-75-0 | C3H3BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2065-75-0
Molecular Formula:
C3H3BrO2
Molecular Mass:
150.96 g/mol
Names and Synonyms:
2-Bromopropanedial
Propanedial, 2-bromo-
Malonaldehyde, bromo-
Propanedial, bromo-
2-Bromopropanedial
Bromomalonaldehyde
Bromomalondialdehyde
2-Bromomalondialdehyde
2-Bromo-1,3-propanedialdehyde
2-Bromomalonaldehyde
2-BromoPropane-1,3-dial
Bromopropanedial
Identifiers:
SMILES:
O=CC(Br)C=O
InChI:
InChI=1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H
Key Properties
Melting Point
148 °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 | 150.96 g/mol | CAS Common Chemistry |
| 150.959 g/mol | RDKit | |
| 149.931641436 g/mol | RDKit | |
| Canonical SMILES | O=CC(Br)C=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SURMYNZXHKLDFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | 2-Bromopropanedial | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.1477 | RDKit |
| Molar Refractivity | 24.842999999999993 | RDKit |
