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2,3-Dibromopropionamide
CAS: 15102-42-8 | C3H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15102-42-8
Molecular Formula:
C3H5Br2NO
Molecular Mass:
230.89 g/mol
Names and Synonyms:
2,3-Dibromopropionamide
Propionamide, 2,3-dibromo-
2,3-Dibromopropanamide
2,3-Dibromopropionamide
NSC 144295
Propanamide, 2,3-dibromo-
Identifiers:
SMILES:
N=C(O)C(Br)CBr
InChI:
InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)
Key Properties
Melting Point
132-133 °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 | 230.89 g/mol | CAS Common Chemistry |
| 230.88699999999997 g/mol | RDKit | |
| 228.87378798 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 |
| Molar Refractivity | 36.86450000000001 | RDKit |
