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Molecule
2-Bromopropanedial
CAS: 2065-75-0 · C3H3BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2065-75-0
- Molecular Formula
- C3H3BrO2
- Molecular Mass
- 150.96 g/mol
Identifiers
CAS Registry Number
2065-75-0
SMILES
O=CC(Br)C=O
InChI Key
SURMYNZXHKLDFO-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H
Names and Synonyms
- 2-Bromopropanedial Synonym
- Propanedial, 2-bromo- Synonym
- Malonaldehyde, bromo- Synonym
- Propanedial, bromo- Synonym
- 2-Bromopropanedial Synonym
- Bromomalonaldehyde Synonym
- Bromomalondialdehyde Synonym
- 2-Bromomalondialdehyde Synonym
- 2-Bromo-1,3-propanedialdehyde Synonym
- 2-Bromomalonaldehyde Synonym
- 2-BromoPropane-1,3-dial Synonym
- Bromopropanedial Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.96 g/mol | CAS Common Chemistry |
| 150.959 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 149.931641436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 150.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3BrO2.
