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Molecule
2,3-Dibromopropionamide
CAS: 15102-42-8 · C3H5Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15102-42-8
- Molecular Formula
- C3H5Br2NO
- Molecular Mass
- 230.89 g/mol
Identifiers
CAS Registry Number
15102-42-8
SMILES
N=C(O)C(Br)CBr
InChI Key
DZQCMQRQFZXQKN-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)
Names and Synonyms
- 2,3-Dibromopropionamide Systematic Name
- Propionamide, 2,3-dibromo- Synonym
- 2,3-Dibromopropanamide Synonym
- 2,3-Dibromopropionamide Synonym
- NSC 144295 Synonym
- Propanamide, 2,3-dibromo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.89 g/mol | CAS Common Chemistry |
| 230.88699999999997 g/mol | RDKit | |
| 230.887 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DZQCMQRQFZXQKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | 2,3-Dibromopropionamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.68007 | RDKit |
| 1.6801 | RDKit | |
| Molar Refractivity | 36.86450000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.87378798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 230.89 g/mol. Edit any field — others recompute live.
