Back to Search
Bromoacetamide
CAS: 683-57-8 | C2H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
683-57-8
Molecular Formula:
C2H4BrNO
Molecular Weight:
137.964 g/mol
Names and Synonyms:
Bromoacetamide
α-Bromoacetamide
NSC 77371
2-Bromoacetamide
Bromoacetamide
Acetamide, 2-bromo-
Identifiers:
SMILES:
N=C(O)CBr
InChI:
InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.96 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)CBr None | Legacy Database |
| cas-inchi | InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=JUIKUQOUMZUFQT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 88-90 °C None | Legacy Database |
| cas-name | Bromoacetamide None | Legacy Database |
| LogP | 0.91657 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.964 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.947625848 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.08 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.1495 | RDKit |
