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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 Weight:
150.959 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.96 g/mol | Legacy Database |
| cas-canonical-smile | O=CC(Br)C=O | Legacy Database | |
| cas-inchi | InChI=1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H | Legacy Database | |
| cas-inchi-key | InChIKey=SURMYNZXHKLDFO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 148 °C | Legacy Database | |
| cas-name | 2-Bromopropanedial | Legacy Database | |
| LogP | 0.1477 | RDKit | |
| Molecular | Molecular Weight | 150.959 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.931641436 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Molar | Molar Refractivity | 24.842999999999993 | RDKit |
