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Molecule
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 Mass
- 137.96 g/mol
Identifiers
CAS Registry Number
79-15-2
SMILES
CC(O)=NBr
InChI Key
VBTQNRFWXBXZQR-UHFFFAOYSA-N
InChI
InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)
Names and Synonyms
- N-Bromoacetamide Common Name
- Acetamide, N-bromo- Synonym
- N-Bromoacetamide Synonym
- Acetobromamide Synonym
- NBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.96 g/mol | CAS Common Chemistry |
| 137.964 g/mol | RDKit | |
| Canonical SMILES | O=C(NBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VBTQNRFWXBXZQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Name | N-Bromoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.2727 | RDKit |
| Molar Refractivity | 24.664799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 136.947625848 g/mol | RDKit |
| Boiling Point | 127-130 °C @ 16 Torr | CAS Common Chemistry |
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
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120
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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.
External Resources
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MW = 137.96 g/mol. Edit any field — others recompute live.
