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N-Bromoacetamide
CAS: 79-15-2 | C2H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-15-2
Molecular Formula:
C2H4BrNO
Molecular Weight:
137.964 g/mol
Names and Synonyms:
N-Bromoacetamide
NBA
Acetobromamide
N-Bromoacetamide
Acetamide, N-bromo-
Identifiers:
SMILES:
CC(O)=NBr
InChI:
InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,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
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40
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.
All Properties
Comprehensive physical and chemical properties
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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2727 | RDKit |
| molecular_mass | 137.96 g/mol | Legacy Database |
| cas-boiling-point | 127-130 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(NBr)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=VBTQNRFWXBXZQR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103.5 °C None | Legacy Database |
| cas-name | N-Bromoacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.664799999999996 | RDKit |
